Table 1 The optimized maximum atomic occupancy (O max i ) and atomic solvation parameters (S i ) for all the atom types defined for FSD and SAMPL4 molecules
Atom type | Description | \(O_{i}^{max}\) (Å3) | \(S_{i}\) (kcal/mol Å3) | ||
|---|---|---|---|---|---|
FSD | SAMPL4 | FSD | SAMPL4 | ||
C.3_1 | sp3 carbon with 1 substituent | 396.8 | 350.8 | 0.429 | 1.619 |
C.3_2 | sp3 carbon with 2 substituents | 372.4 | 368.3 | 0.524 | 0.143 |
C.3_3 | sp3 carbon with 3 substituents | 361.9 | 382.5 | −0.429 | 0.095 |
C.3_4 | sp3 carbon with 4 substituents | 379.4 | 377.0 | 1.222 | 0.794 |
C.2_1 | sp2 carbon with 1 substituent | 360.3 | 339.5 | 2.048 | 0.905 |
C.2_2 | sp2 carbon with 2 substituents | 365.1 | 354.8 | −0.905 | 0.873 |
C.2_3 | sp2 carbon with 3 substituents | 391.3 | 353.8 | −1.222 | −0.540 |
C.1_1 | sp carbon with 1 substituent | 377.0 | NA | −0.905 | NA |
C.1_2 | sp carbon with 2 substituents | 351.6 | NA | 0.143 | NA |
C.ar_2 | Aromatic carbon with 2 substituents | 392.9 | 381.1 | −1.000 | −0.889 |
C.ar_3 | Aromatic carbon with 3 substituents | 375.4 | 353.2 | −0.048 | 0.524 |
C.CO_1 | Carbonyl carbon with 1 substituent | 337.1 | 354.0 | −3.968 | −2.619 |
C.CO_2 | Carbonyl carbon with 2 substituents | 393.3 | 369.0 | −6.444 | −1.746 |
N.1_1 | sp nitrogen with 1 substituent | 404.0 | NA | −10.079 | NA |
N.2_2 | sp2 nitrogen with 2 substituents | 424.4 | NA | −11.556 | NA |
N.3_1 | sp3 nitrogen with 1 substituent | 351.6 | 384.9 | −9.333 | −10.318 |
N.3_2 | sp3 nitrogen with 2 substituents | 437.6 | 364.4 | −10.238 | −10.333 |
N.3_3 | sp3 nitrogen with 3 substituents | 454.6 | 393.7 | −14.921 | −12.302 |
N.ar | Aromatic nitrogen | 357.8 | 352.4 | −8.222 | −11.349 |
N.pl_1 | Planar nitrogen with 1 substituent | 396.8 | 358.9 | −10.159 | −12.460 |
N.pl_2 | Planar nitrogen with 2 substituents | 330.0 | 367.5 | −10.873 | −11.667 |
N.pl_3 | Planar nitrogen with 3 substituents | 358.7 | 408.9 | −8.444 | −11.905 |
N.am_1 | Amide nitrogen with 1 substituent | 398.9 | NA | −8.429 | NA |
N.am_2 | Amide nitrogen with 2 substituents | 391.1 | NA | −9.603 | NA |
N.am_3 | Amide nitrogen with 3 substituents | 399.2 | NA | −3.635 | NA |
N.no2 | Nitrogen in nitro group | 357.9 | 372.2 | −4.444 | −4.921 |
O.3_1 | sp3 oxygen with 1 substituent | 330.8 | 366.2 | −13.556 | −11.619 |
O.3_2 | sp3 oxygen with 2 substituents | 304.4 | 311.4 | −5.714 | −5.873 |
O.pl_1 | Planar oxygen with 1 substituent | NA | 316.2 | NA | −10.619 |
O.pl_2 | Planar oxygen with 2 substituents | NA | 346.8 | NA | −6.825 |
O.es_1 | sp3 oxygen in carboxylic acids | 309.5 | 327.8 | −6.508 | −8.413 |
O.es_2 | sp3 oxygen in esters | 319.8 | 333.3 | 1.778 | −2.603 |
O.2 | sp2 oxygen | 302.4 | 347.6 | −7.619 | −9.683 |
O.no2 | Oxygen in nitro group | 342.1 | 338.9 | −0.476 | 0.825 |
O.intra | Oxygen involved in intramolecular hydrogen bond | 323.0 | 309.0 | −1.270 | −3.810 |
S.12 | Sulfur with 12 valence electrons | 410.3 | NA | −3.810 | NA |
S.3_1 | sp3 sulfur with 1 substituent | 429.4 | NA | −0.762 | NA |
S.3_2 | sp3 sulfur with 2 substituents | 402.4 | NA | −6.857 | NA |
S.2 | sp2 sulfur | 428.6 | NA | 1.556 | NA |
S.pl | Planar sulfur | 409.5 | NA | −0.190 | NA |
F | Fluorine | 284.1 | NA | −3.714 | NA |
F.intra | Fluorine involved in intramolecular hydrogen bond | 277.9 | NA | 1.365 | NA |
Cl | Chlorine | 452.4 | 408.7 | −0.794 | −3.016 |
Cl.intra | Chlorine involved in intramolecular hydrogen bond | 458.1 | NA | −0.317 | NA |
Br | Bromine | 500.8 | NA | −1.778 | NA |
I | Iodine | 549.2 | NA | −1.556 | NA |
P.10 | Phosphorus with 10 valence electrons | 404.4 | NA | −4.095 | NA |
H.C | Hydrogen bonded to carbon | 201.6 | 182.2 | 0.111 | −0.444 |
H.N3 | Hydrogen bonded to sp3 nitrogen | 254.4 | 212.7 | −5.556 | −2.540 |
H.Np | Hydrogen bonded to planar nitrogen | 207.9 | 223.8 | −1.746 | −1.159 |
H.O3 | Hydrogen bonded to sp3 oxygen | 236.7 | 204.8 | −7.159 | −9.286 |
H.Op | Hydrogen bonded to planar oxygen | NA | 237.3 | NA | −10.889 |
H.Oa | Hydrogen bonded to carboxylic acid group | 230.2 | 202.4 | −3.444 | −6.190 |
H.S | Hydrogen bonded to sulfur | 228.9 | NA | −5.397 | NA |
H.intra | Hydrogen involved in intramolecular hydrogen bond | 222.2 | 210.0 | −3.190 | −4.222 |