Data description

The lists of phytochemical ingredients found in Persian medicinal herbs were manually extracted from peer-reviewed scientific journals. The 3D structures of all of these compounds were structurally optimized at the PM7 semi-empirical method using the MOPAC2016 program. All optimized compounds were annotated by various representations including 1D strings such as SMILES (obtained using OpenBabel program), InChI, InChIKey (generated with InChI Software), CDK fingerprint (produced by PaDEL software), 2D image of atoms and bonds (built by OpenBabel program). The compounds were also annotated in terms of molecular properties, including some electronic features (computed by MOPAC2016) such as HOMO-LUMO gap, electric dipole moments, ionization potential and also, a number of important physicochemical descriptors (calculated by PaDEL) such as molecular weight, octanol/water partition coefficient (logP), polar surface area (PSA), number of rotatable bonds, and number of hydrogen bond acceptors and donors, which are often used for predicting “drug-likeness” and oral bioavailability of small molecules.