| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)NC(=O)c2c3c(sc2NC(=O)[C@H](C)Oc4ccc(cc4)Cl)C[C@H](CC3)C(C)(C)C |
| Molar mass | 524.19004 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74977 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.611137 |
| InChI | InChI=1/C29H35ClN2O3S/c1-17-7-6-8-21(15-17)31-27(34)25-23-14-9-19(29(3,4)5)16-24(23)36-28(25)32-26(33)18(2)35-22-12-10-20(30)11-13-22/h6-8,10-13,15,18-19,25,28H,9,14,16H2,1-5H3,(H,31,34)(H,32,33)/t18-,19-,25+,28-/m0/s1/f/h31-32H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2307.31231 |
| Input SMILES | O=C([C@@H](Oc1ccc(cc1)Cl)C)Nc1sc2c(c1C(=O)Nc1cccc(c1)C)CC[C@@H](C2)C(C)(C)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C29H35ClN2O3S/c1-17-7-6-8-21(15-17)31-27(34)25-23-14-9-19(29(3,4)5)16-24(23)36-28(25)32-26(33)18(2)35-22-12-10-20(30)11-13-22/h6-8,10-13,15,18-19,25,28H,9,14,16H2,1-5H3,(H,31,34)(H,32,33)/t18-,19-,25+,28-/m0/s1 |
| Total Energy | -2307.279004 |
| Entropy | 3.541405D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2307.27806 |
| Standard InChI Key | InChIKey=QJCQRBCQJQXEGY-WZMNLPKWSA-N |
| Final Isomeric SMILES | C[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@H]2SC3=C(CC[C@@H](C3)C(C)(C)C)[C@@H]2C(=O)Nc4cccc(C)c4 |
| SMILES | O=C([C@@H](Oc1ccc(cc1)Cl)C)N[C@H]1SC2=C([C@@H]1C(=O)Nc1cccc(c1)C)CC[C@@H](C2)C(C)(C)C |
| Gibbs energy | -2307.383647 |
| Thermal correction to Energy | 0.644443 |
| Thermal correction to Enthalpy | 0.645387 |
| Thermal correction to Gibbs energy | 0.5398 |
