Table 3.
The definition of the molecular descriptors used in this work
| Descriptor | Definition |
|---|---|
| sumdelI | Sum of delta-I values (Intrinsic State and E-State values). |
| sumI | Sum of intrinsic state values (I). |
| Qv | Qv is based on the E-State sumI values. It is the ratio of sumI’s for two extremes of the structure, i.e., molecule’s position along a line from Q calculated for the iso-structural alkane on one end and the most polar iso-skeletal version of the structure. |
| nHBd, nHBa nwHBa, nwHBd |
Hydrogen bond donor and acceptor counts (nwHBd and nwHBa are the weak hydrogen bonds). |
| SHBa | Acceptor descriptor for molecule (sum of E-state values for all hydrogen bond acceptors in the molecule). The following groups are classified as acceptors: -OH, =NH, -NH2, -NH-, >N-, -O-, =O, -Salong with -F and -Cl. |
| SHBd | Donor descriptor for molecule (sum of hydrogen E-State values for all hydrogen bond donors in the molecule). The following groups are classified as donors: -OH, =NH, -NH2, -NH-, -SH, and #CH. |
| SwHBa | Descriptor for weak hydrogen bond acceptor (sum of E-State values for all weak hydrogen bond acceptors). Aromatic and otherwise unsaturated carbons are considered to be weak acceptors. |
| Hmax, Gmax, Hmin | Extreme atom level E-State values in molecule:
|
| nrings | Number of rings. |