01 kcal Å−1. The following molecular descriptors taken from HyperChem software were
considered among quantum and chemical indices: total energy (TE), binding energy (BE), isolated atomic energy (IAE), electron energy (EE), core–core energy (CCE), heat flow (HF), energy of the highest occupied molecular orbitals (E_HOMO), energy of the lowest unoccupied molecular orbitals (E_LUMO), and difference between HOMO and LUMO energies www.selleckchem.com/products/tpca-1.html referred to as EG = energy gap; ionization energy (potential) (IE) and electron affinity (EA) were calculated as a difference between the HF of positive molecular ion and electrically neutral molecule, and electronegativity (EN) calculated as average arithmetic potential of ionization and EA. In addition, other parameters were used as the value of electron density of atom orbitals from the lowest to the highest (ED_MIN and ED_MAX, respectively), the highest positive electron charge on the atoms (MAX_POS),
and the highest negative electron charge on the atoms (MAX_NEG), the difference between the highest positive and negative charge (DELTA_Q), distribution of dipolar moment along x, y, and z axes (X_DM, Y_DM, and Z_DM, respectively), total dipolar moment (TDM), mean polarizability of molecules (in atom units) MP (Mean Polarizability), energy equal to the length of the wave with the greatest long-wave transfer of electrons, for which the Selleck C188-9 value of oscillator force was different from zero (EL)—the value of
wave figures were converted to eV—and the value of the most intensive electron transfer (EMAX—the maximum value of oscillator force calculated with the use of AM1 method—as well as oscillator maximum force used for the transfer (OS_EMAX). Moreover, additional parameters were calculated with the use of QSAR Properties Module of HyperChem. They include the following descriptors: surface area of the molecule available for solvent (SA), molecule volume (V), hydration energy (HE), the calculated distribution coefficient logarithm (logP), refraction (R), and polarizability (P). Carnitine palmitoyltransferase II On the other hand, using Dragon software, over 1,300 molecular descriptors were calculated and considered for QSAR analysis. They include molecular parameters from different group and class of descriptors as constitutional, topological, walk and path counts, connectivity indices, information indices, 2D autocorrelations, edge adjacency indices, topological charge indices, eigenvalue-based indices, geometrical, 3D-MoRSE, WHIM, GETAWAY, functional group counts, atom-centred fragments, charge, molecular properties and other group of descriptors, and describing some properties of compound as geometry, symmetry, topology, learn more electronic, steric or thermodynamic and other properties. The definitions of these descriptors are reviewed by Todeschini (Todeschini et al., 2000).