| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1C)nc(s2)N3CCN(CC3)C(=O)c4ccc(cc4)S(=O)(=O)N5C[C@H](C[C@@H](C5)C)C |
| Molar mass | 526.20723 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.03221 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.627379 |
| InChI | InChI=1/C27H34N4O3S2/c1-18-15-19(2)17-31(16-18)36(33,34)23-8-6-22(7-9-23)26(32)29-11-13-30(14-12-29)27-28-25-21(4)20(3)5-10-24(25)35-27/h5-10,18-19H,11-17H2,1-4H3/t18-,19-/m0/s1 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2278.988015 |
| Input SMILES | C[C@H]1C[C@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)N1CCN(CC1)c1sc2c(n1)c(C)c(cc2)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C27H34N4O3S2/c1-18-15-19(2)17-31(16-18)36(33,34)23-8-6-22(7-9-23)26(32)29-11-13-30(14-12-29)27-28-25-21(4)20(3)5-10-24(25)35-27/h5-10,18-19H,11-17H2,1-4H3/t18-,19-/m0/s1 |
| Total Energy | -2278.956001 |
| Entropy | 3.373034D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2278.955057 |
| Standard InChI Key | InChIKey=CHZPWOCJQRMGHG-OALUTQOASA-N |
| Final Isomeric SMILES | C[C@H]1C[C@H](C)CN(C1)[S](=O)(=O)c2ccc(cc2)C(=O)N3CCN(CC3)c4sc5ccc(C)c(C)c5n4 |
| SMILES | C[C@H]1C[C@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)N1CCN(CC1)c1sc2c(n1)c(C)c(cc2)C |
| Gibbs energy | -2279.055624 |
| Thermal correction to Energy | 0.659393 |
| Thermal correction to Enthalpy | 0.660338 |
| Thermal correction to Gibbs energy | 0.559771 |
