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QSPKR-Descriptors

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					Table. Structure descriptors included in the QSPKR models Symbol Meaning Electrotopological State Category Gmax Maximum E-State value in molecule Gmin Minimum E-State value in molecule Hmin Minimum hydrogen E-State value in molecule SaaN Sum of all ( aaN ) E-State values in molecule SaaNH Sum of all ( aaNH ) E-State values in molecule SdaaN Sum of all ( daaN ) E-State values in molecule SddssS Sum of all ( ddssS ) E-State values in molecule SHsNH2 Sum of all Hydrogen E-State values for all [– NH2 ] groups in the molecule SsCH3 Sum of all ( – CH3 ) E-State values in molecule SsF Sum of all ( – F ) E-State values in molecule SsOH Sum of all ( – OH ) E-State values in molecule SssNH Sum of all ( – NH – ) E-State values in molecule SsssCH Sum of all ( > CH – ) E-State values in molecule SssssC Sum of all ( > C < ) E-State values in molecule Sub-graph Count SaaN_acnt SaaNH_acnt SssCH2_acnt SsssN_acnt

Count of all ( aaN ) groups in molecule Count of all ( aaNH ) groups in molecule Count of all ( – CH2 – ) groups in molecule Count of all ( > N – ) groups in molecule

Molecular Connectivity Chi index xc3 Simple 3rd order cluster chi index xch7 Simple 7th order chain chi index xch9 Simple 9th order chain chi index xch10 Simple 10th order chain chi index

xvch5 Xvch7 xvch9 Molecular Properties nelem Qs

Valence 5th order chain chi index Valence 7th order chain chi index Valence 9th order chain chi index

Number of chemical elements in a molecule Molecular and group polarity index, Qs = sumI(0) * sumI(1) / (sumI(i))^2

General 3-D Molecular Properties MaxHp The largest positive charge on hydrogen atom. MaxNeg The largest negative charge over the atoms in molecule MaxQp The largest positive charge over the atoms in molecule Ovality Ovality of molecule Internal Hydrogen bond electrotopological state SHBint2 Internal Hydrogen Bonding Index, SHBint2 = E-State (acceptor) * HE-State (donor), 2 - number of skeletal bonds between donor and acceptor. SHBint3 Internal Hydrogen Bonding Index, SHBint3 = E-State (acceptor) * HE-State (donor), 3 - number of skeletal bonds between donor and acceptor SHBint6 Internal Hydrogen Bonding Index, SHBint6 = E-State (acceptor) * HE-State (donor), 6 - number of skeletal bonds between donor and acceptor. SHBint2_Acnt Count of internal hydrogen bonds with 2 skeletal bonds between donor and acceptor. SHBint6_Acnt Count of internal hydrogen bonds with 6 skeletal bonds between donor and acceptor. SHBint9_acnt Count of internal hydrogen bonds with 9 skeletal bonds between donor and acceptor. Molecular Moment Dz Ix Px Py

The component of the displacement between the center-of-mass and center-of-dipole along the inertial Z-axis The principal moment of inertia along the X-axis The component of the dipole moment along the inertial X-axis The component of the dipole moment along the inertial Y-axis

Pz Q Qyy

The component of the dipole moment along the inertial Z-axis. The magnitude of the principal quadrupole moment The yy component of the second rank tensor in the inertial coordinate frame of reference translated so that its origin coincides with the center-of-dipole.


				
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