| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(nc(n1)S[C@@H](C)c2ccccc2)[O-])CC(=O)N3CCN(CC3)c4ccc(cc4)F |
| Molar mass | 465.17605 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.89044 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.510483 |
| InChI | InChI=1/C25H26FN4O2S/c1-17-22(24(32)28-25(27-17)33-18(2)19-6-4-3-5-7-19)16-23(31)30-14-12-29(13-15-30)21-10-8-20(26)9-11-21/h3-11,18H,12-16H2,1-2H3/t18-/m0/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1825.878481 |
| Input SMILES | Fc1ccc(cc1)N1CCN(CC1)C(=O)Cc1c([O-])nc(nc1C)S[C@H](c1ccccc1)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C25H26FN4O2S/c1-17-22(24(32)28-25(27-17)33-18(2)19-6-4-3-5-7-19)16-23(31)30-14-12-29(13-15-30)21-10-8-20(26)9-11-21/h3-11,18H,12-16H2,1-2H3/t18-/m0/s1 |
| Total Energy | -1825.85043 |
| Entropy | 3.137246D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1825.849486 |
| Standard InChI Key | InChIKey=OQPRGEZLQKWPON-SFHVURJKSA-N |
| Final Isomeric SMILES | C[C]1[N][C]([N][C]([O])[C]1CC(=O)N2CCN(CC2)[C]3[CH][CH][C](F)[CH][CH]3)S[C@@H](C)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(N1CC[N@](CC1)[C]1[CH][CH][C]([CH][CH]1)F)C[C]1[C]([N][C]([N][C]1[O])S[C@H]([C]1[CH][CH][CH][CH][CH]1)C)C |
| Gibbs energy | -1825.943023 |
| Thermal correction to Energy | 0.538534 |
| Thermal correction to Enthalpy | 0.539479 |
| Thermal correction to Gibbs energy | 0.445941 |
