| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1CN([C@H](c2ccncc2)C(=O)NC[C@H]3CCCO3)C(=O)c4c(c(ns4)C(=O)N)N)F |
| Molar mass | 512.1642 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17834 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.517749 |
| InChI | InChI=1/C24H29FN6O4S/c25-16-5-3-14(4-6-16)13-31(24(34)21-18(26)19(22(27)32)30-36-21)20(15-7-9-28-10-8-15)23(33)29-12-17-2-1-11-35-17/h3-10,17-21,30H,1-2,11-13,26H2,(H2,27,32)(H,29,33)/t17-,18-,19+,20-,21-/m1/s1/f/h29H,27H2 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2045.988825 |
| Input SMILES | Fc1ccc(cc1)CN(C(=O)c1snc(c1N)C(=O)N)[C@H](c1ccncc1)C(=O)NC[C@H]1CCCO1 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C24H29FN6O4S/c25-16-5-3-14(4-6-16)13-31(24(34)21-18(26)19(22(27)32)30-36-21)20(15-7-9-28-10-8-15)23(33)29-12-17-2-1-11-35-17/h3-10,17-21,30H,1-2,11-13,26H2,(H2,27,32)(H,29,33)/t17-,18-,19+,20-,21-/m1/s1 |
| Total Energy | -2045.95751 |
| Entropy | 3.437330D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2045.956566 |
| Standard InChI Key | InChIKey=DLIAZZHKJIFCID-YMQHIKHWSA-N |
| Final Isomeric SMILES | N[C@@H]1[C@H](NS[C@H]1C(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NC[C@H]3CCCO3)c4ccncc4)C(N)=O |
| SMILES | Fc1ccc(cc1)CN([C@H](c1ccncc1)C(=O)NC[C@H]1CCCO1)C(=O)[C@@H]1SN[C@@H]([C@H]1N)C(=O)N |
| Gibbs energy | -2046.05905 |
| Thermal correction to Energy | 0.549065 |
| Thermal correction to Enthalpy | 0.550009 |
| Thermal correction to Gibbs energy | 0.447525 |
