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									ACD molecular structure drawing software tutorial          Fall 2008                1


Open up Chemsketch




There are two screens “Structure” and “Draw.”
We are going to focus on the “Structure” screen since this is where molecules are
constructed.
Use the C-C tool to construct a freehand hexagon.




It doesn’t even have to be a good hexagon!
Add in double bonds by clicking on the bond
ACD molecular structure drawing software tutorial         Fall 2008        2


Clean it up!
Tools Clean Structure or F9




Yes!
Let’s modify our benzene into caffeine




First put in all the necessary bonds.
Switch between single, double, and triple bonds by clicking on the bond.




Put in the atoms   choose the atoms from the left menu.
ACD molecular structure drawing software tutorial        Fall 2008   3




Clean it up    F9




Put in the “hidden” carbons and hydrogens
I had go into Tools Structure Properties (Alt+Shift+S)




Check “All” under show carbons
Select structure with selection tool.
ACD molecular structure drawing software tutorial           Fall 2008             4




Use selection tool (circled in red) to select structure before you push [Apply]




Tools    Add Explicit Hydrogens




Tools    Generate     Name for Structure




Tools    Remove Explicit Hydrogens
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Tools    Calculate     All Properties




Can save your structure as a .sk2 file




And/Or you can select the structure and copy [Ctrl+C] to paste it into a word document
[Ctrl+V].
                                             O       CH3
                                  H3C        C       N
                                         N       C
                                                         CH
                                         C       C
                                     O       N       N

                                             CH3
ACD molecular structure drawing software tutorial       Fall 2008            6


How to put in unshared pairs?
In the “Draw” screen, go to the “Text” icon




Then make two periods .. or a colon : and use them as your unshared pairs.
Highlight them and make them bold ([Ctrl]+[B])
You can move them around by pointing at them and dragging.
Holding down [Ctrl] as you drag allows you to copy them.
The problem is that they disappear as you drag them!
                  CH3
        :O:
H3C .. C        :N
    N    C
                      CH
      C .. C
:..
 O      N        N
                 ..
      H3C

Draw some resonance structures of caffeine.
You can draw arrows by selecting the “arc” icon in “Draw” mode.
ACD molecular structure drawing software tutorial              Fall 2008                 7


Draw you arc, then select the “arrow” icon to put on an arrow.




Copy your caffeine molecule, Edit     Select All, [Ctrl] to copy and drag.
Add in a straight arrow.
                  CH3                                    CH3
        :O:                                   :O:
H3C .. C        :N                  H3C .. C            :N
    N    C                              N    C
                      CH                                     CH
       C .. C                             C .. C
 :..
  O      N       N                  :..
                                     O      N
                 ..                                     N
                                                        ..
       H3C                                H3C
Delete the curved arrow on the right structure and move the electrons from N to O.
                  CH3                         ..         CH3
        :O:                                   :O:
H3C .. C        :N                  H3C                 :N
                                              C
    N    C                                N         C
                      CH                                     CH
       C .. C                             C .. C
 :..
  O      N       N                  :..
                                     O      N
                 ..                                     N
                                                        ..
       H3C                                H3C
In “Structure” screen click on the “C” icon to get back to structure drawing tool to change
order of bonds (single/double)
ACD molecular structure drawing software tutorial            Fall 2008              8


Use “+” and “-“ tool to add charges to atoms.




Want more practice with unshared pairs and arrows?
Try a simple acid-base reaction.
 ..
:O      H                  ..                         .. +                    ..
                                                H3C   O          CH3     +   HCl:
              +     H
                           .. :
                           Cl                                                 ..
 H
                                                        CH3
ACD molecular structure drawing software tutorial   Fall 2008   9


3D viewer:
Click on “3D Viewer”




Play with structure in various views




Can toggle between Chemsketch and 3D Viewer under ACD/Labs
ACD molecular structure drawing software tutorial   Fall 2008   10


Balls




Space Filling




Put cursor on molecule to rotate it.




“Auto Rotate and Change Style” its fun.



Can save it as a .s3d file
ACD molecular structure drawing software tutorial   Fall 2008   11




More drawing stuff:
Use zig-zag icon to draw an alkane
ACD molecular structure drawing software tutorial                                   Fall 2008                                 12


Use radical icons on the right tool-bar to draw structures




Other structure ideas:
                       HO           H
              H                                                                         H               H
HO            C                 C                                                       C               N               CH3
         C             C                CH2                                HC                   C              C

         C             CH           HN                                         C                CH             O
                                               CH3
HO            C                                                     HO                  C
              H                                                                         H

         ephinephrine                                                              acetaminophen
         (adrenalin)
     H
     C                                                                                                                      OCH3
                               OH
HC       CH                                                                                         O              HC   C
                                                                    Cl
                  HC       C                        O
HC       CH                                                                             H                      HC           CH
                                           H                        C                   C           C
     C        HC               CH                   C                              HC       C           CH3
                                           C                   HC         CH                                        C   C
                   C       C        HC         C        OH
     C
                                                               HC         CH       HC       CH                 HC           CH
HC       CH                         HC         CH                                       C
              HC               CH                                   C
                                           C                                            H                          HC   CH
HC       CH       HC       CH              H                        NH2
     C
     H                                                                                                        2-methoxy
diphenyl          2-naphthol            benzoic acid         4-chloroaniline       acetophenone               naphthalene

								
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