| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](c2c(=O)[nH]c(nc2N1)SCc3ccccc3F)c4ccc(cc4)O)C(=O)OC |
| Molar mass | 453.11586 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.49562 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.42961 |
| InChI | InChI=1/C23H20FN3O4S/c1-12-17(22(30)31-2)18(13-7-9-15(28)10-8-13)19-20(25-12)26-23(27-21(19)29)32-11-14-5-3-4-6-16(14)24/h3-10,18,28H,11H2,1-2H3,(H2,25,26,27,29)/t18-/m1/s1/f/h25,27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1841.974065 |
| Input SMILES | COC(=O)C1=C(C)Nc2c([C@@H]1c1ccc(cc1)O)c(=O)[nH]c(n2)SCc1ccccc1F |
| Number of orbitals | 524 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C23H20FN3O4S/c1-12-17(22(30)31-2)18(13-7-9-15(28)10-8-13)19-20(25-12)26-23(27-21(19)29)32-11-14-5-3-4-6-16(14)24/h3-10,18,28H,11H2,1-2H3,(H2,25,26,27,29)/t18-/m1/s1 |
| Total Energy | -1841.946733 |
| Entropy | 3.053497D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1841.945789 |
| Standard InChI Key | InChIKey=JYEIPPLCABIMLI-GOSISDBHSA-N |
| Final Isomeric SMILES | COC(=O)C1=C(C)N[C]2[N][C](NC(=O)[C]2[C@@H]1[C]3[CH][CH][C](O)[CH][CH]3)SC[C]4[CH][CH][CH][CH][C]4F |
| SMILES | COC(=O)C1=C(C)N[C]2[C]([C](=O)N[C]([N]2)SC[C]2[CH][CH][CH][CH][C]2F)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)O |
| Gibbs energy | -1842.036829 |
| Thermal correction to Energy | 0.456942 |
| Thermal correction to Enthalpy | 0.457886 |
| Thermal correction to Gibbs energy | 0.366846 |
