Correlation analysis and H-bond ability in framework of QSAR

In this report the possibility of calculation of H-bond factors using an empirical multiplicative approach is discussed. On the base of experimental data on enthalpy (ΔH) and (ΔG) of 936 complex formation In CCl4 the following equations were obtained: ΔHDA = 4.96(kJ/mole) EDEA and ΔHDA = 2.43(kJ/mole) CDCA + 5.7(kJ/mole), where E-enthalpy factor, C-free energy factor, D-proton donor, A- proton acceptor. Relationships between E(C) and substituent constants for some types of active sites were obtained. Examples of successful using of H-bond factors In QSAR modeling are given