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Codessa-based theoretical QSPR model for hydantoin HPLC-RT lipophilicities
A R Katritzky1, S Perumal, R Petrukhin
1Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, P.O. Box 117200, Gainesville, Florida 32611-7200, USA. katritzky@chem.ufl.edu
Abstract:
A quantitative structure property relationship investigation was performed on the lipophilicities of a number of hydantoin derivatives as measured by the RP-HPLC retention times provided by Scholl et al. (Scholl, S.; Koch, A.; Henning, D.; Kempter, G.; Kleinpeter, E. Struct. Chem. 1999, 10, 355-366). The lipophilicities (S) were correlated with the theoretical molecular descriptors of the hydantoins obtained using the CODESSA program from the AM1-optimized geometry and electron wave functions. This study discloses enhanced correlations of the lipophilicities with the molecular descriptors, wherein the influence of the entropy factor is found to predominate.