CLASSICAL AND MAGNETIC AROMATICITIES AS NEW DESCRIPTORS FOR HETEROAROMATICS IN QSAR .3. PRINCIPAL PROPERTIES FOR HETEROAROMATICS

A set of twentyfour monocyclic and benzo-fused heteroaromatics were multivariately characterized by five experimental aromaticity descriptors: one geometric, two energetic and two magnetic aromaticity scales. Two principal properties (PP), designated as ''classical'' and ''magnetic'' respectively, were calculated from the 5 x 24 data set, by a two principal components (PC) model explaining 79.5% of variance. The first PP was shown to be related to I(x)' aromaticity scale, available for a wider set of heteroaromatics. The above PPs, together with other descriptors accounting for the position of attachment of the ring, may be used in developing strategies for selecting heteroaromatic moieties in experimental design aimed at the optimization of structures for pharmaceutical or toxicological testing.