Table 6 Molecular descriptor and their regression coefficient
No | Descriptors | Class | Physical meaning | ARC |
|---|---|---|---|---|
1 | ATS4i | 2D-autocorrelations | Average centred Broto–Moreau autocorrelation—lag 4/weighted by ionization potential | − 0.0001 |
2 | MATS2e | 2D-autocorrelations | Moran autocorrelation—lag 2/weighted by atomic Sanderson electronegativity | − 1.9753 |
3 | SpMax7_Bhs | Burden Eigenvalue | Largest eigenvalue n. 7 of Burden matrix weighted by I-state | 1.0253 |
4 | Energy of HOMO | Highest occupied molecular orbital | 0.0024 | |
5 | Molecular weight | Constitutional indices | Is the sum of molecular weights of the individual atoms, it’s a constitutional descriptor | 0.0078 |