||Molecular properties included in SSPD are the geometry, area, accessible area volume and ovality, energy, heat of formation from the T1 thermochemical recipe, zero-point energy, HOMO and LUMO energies, aqueous solvation energy estimated from the SM5.4 model and dipole moment. Also provided are estimates of the number of conformers and number of tautomers.
Atomic properties include Mulliken and natural charges as well as charges based on fits to the electrostatic potential and NMR chemical shifts. R/S chirality assignments are also provided.
QSAR descriptors include the polar surface area and accessible polar surface area, the polar area and accessible polar area based on the electrostatic potential, LogP from the Ghose-Crippen model, polarizability, the minimum and maximum of the electrostatic potential and the minimum of the local ionization potential. Also provided are the number of hydrogen-bond donors and acceptors.
Thermodynamic quantities include enthalpy, entropy, Gibbs energy and heat capacity, all as a function of temperature. The zero-point energy is also provided.