| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)[C@H](C(=O)NC2CCCC2)N(c3ccc(cc3)F)C(=O)CCC(=O)Nc4cc(on4)C |
| Molar mass | 496.2122 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.00393 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.565565 |
| InChI | InChI=1/C26H31FN4O5/c1-16-7-12-21(35-16)25(26(34)28-19-5-3-4-6-19)31(20-10-8-18(27)9-11-20)24(33)14-13-23(32)29-22-15-17(2)36-30-22/h7-12,15,19,22,25,30H,3-6,13-14H2,1-2H3,(H,28,34)(H,29,32)/t22-,25-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1692.431165 |
| Input SMILES | O=C(Nc1noc(c1)C)CCC(=O)N([C@H](c1ccc(o1)C)C(=O)NC1CCCC1)c1ccc(cc1)F |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C26H31FN4O5/c1-16-7-12-21(35-16)25(26(34)28-19-5-3-4-6-19)31(20-10-8-18(27)9-11-20)24(33)14-13-23(32)29-22-15-17(2)36-30-22/h7-12,15,19,22,25,30H,3-6,13-14H2,1-2H3,(H,28,34)(H,29,32)/t22-,25-/m1/s1 |
| Total Energy | -1692.398218 |
| Entropy | 3.655408D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1692.397274 |
| Standard InChI Key | InChIKey=FIXVRVVKFSUGTN-RCZVLFRGSA-N |
| Final Isomeric SMILES | CC1=C[C@@H](NO1)NC(=O)CCC(=O)N([C@@H](C(=O)NC2CCCC2)c3oc(C)cc3)c4ccc(F)cc4 |
| SMILES | O=C(N[C@@H]1NOC(=C1)C)CCC(=O)N([C@H](c1ccc(o1)C)C(=O)NC1CCCC1)c1ccc(cc1)F |
| Gibbs energy | -1692.50626 |
| Thermal correction to Energy | 0.598512 |
| Thermal correction to Enthalpy | 0.599456 |
| Thermal correction to Gibbs energy | 0.49047 |
