The molecular complexity of the
phytochemicals in IMPPAT 2.0 was compared with four chemical spaces,
namely, phytochemicals in IMPPAT 1.0 and three collections of small
molecules obtained from Clemons et al.(52 (link)) corresponding to 6152 commercial compounds (CC),
5963 diversity-oriented synthesis compounds (DC’), and 2477
natural products (NP). For each compound in the above-mentioned five
chemical spaces, we computed using RDKit88 two size-independent metrics, namely, stereochemical complexity,
which is the fraction of stereogenic carbon atoms in a compound, and
shape complexity, which is the ratio of sp3-hybridized
carbon atoms to the total number of sp2- and sp3-hybridized carbon atoms in a compound, and six other physicochemical
properties, namely, molecular weight, log P, topological polar surface
area, number of hydrogen bond donors, number of hydrogen bond acceptors,
and number of rotatable bonds.
phytochemicals in IMPPAT 2.0 was compared with four chemical spaces,
namely, phytochemicals in IMPPAT 1.0 and three collections of small
molecules obtained from Clemons et al.(52 (link)) corresponding to 6152 commercial compounds (CC),
5963 diversity-oriented synthesis compounds (DC’), and 2477
natural products (NP). For each compound in the above-mentioned five
chemical spaces, we computed using RDKit88 two size-independent metrics, namely, stereochemical complexity,
which is the fraction of stereogenic carbon atoms in a compound, and
shape complexity, which is the ratio of sp3-hybridized
carbon atoms to the total number of sp2- and sp3-hybridized carbon atoms in a compound, and six other physicochemical
properties, namely, molecular weight, log P, topological polar surface
area, number of hydrogen bond donors, number of hydrogen bond acceptors,
and number of rotatable bonds.
