Hydrogen Bond Strength Estimation by Means of the HYBOT Program Package
Oleg A. Raevsky · 1997
HYBOT (Hydrogen Bond Thermodynamics), a commercially available program intended for quantitative estimation of hydrogen bond strengths of organic compounds in framework of QSAR and Molecular Modelling, is described. The program HYBOT.Data Base is a database of experimental free energy and enthalpy values. It contains data of about 12,000 H-bond complexes between 650 H-bond donors and 2250 H-bond acceptors in 64 solvents and the gas phase. The program HYBOT.Factor is a data base of free energy, enthalpy and constant H-bonding factor values for 414 H-bond donors and 1298 H-bond acceptors that have been calculated by a multiplicative approach. It also has a module for the prediction of factor values for new compounds. The program HYBOT.Complete contains all modules HYBOT.Data Base and HYBOT.Factor in framework of a common shell. Two and three dimensional H-bond descriptors are proposed. Successful applications for the quantitative description of lipophilicity, permeability and several types of biological activity are demonstrated.