| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(cc(/c(=[NH+]/c3ccc(c(c3)Cl)F)/o2)C(=O)Nc4ccc(cc4F)F)c(cn1)CO |
| Molar mass | 494.23973 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.13455 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.639991 |
| InChI | InChI=1/C23H36ClF3N3O3/c1-11-21-15(12(10-31)9-28-11)8-16(22(32)30-20-5-2-13(25)6-19(20)27)23(33-21)29-14-3-4-18(26)17(24)7-14/h11-21,28-29,31H,2-10H2,1H3,(H,30,32)/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21-/m0/s1/f/h30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2036.868861 |
| Input SMILES | OCc1cnc(c2c1cc(C(=O)Nc1ccc(cc1F)F)/c(=[NH+]/c1ccc(c(c1)Cl)F)/o2)C |
| Number of orbitals | 571 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C23H36ClF3N3O3/c1-11-21-15(12(10-31)9-28-11)8-16(22(32)30-20-5-2-13(25)6-19(20)27)23(33-21)29-14-3-4-18(26)17(24)7-14/h11-21,28-29,31H,2-10H2,1H3,(H,30,32)/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21-/m0/s1 |
| Total Energy | -2036.838433 |
| Entropy | 3.239779D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2036.837489 |
| Standard InChI Key | InChIKey=KLHYQMIJTJHAHL-SSBFRUQESA-N |
| Final Isomeric SMILES | C[C@@H]1NC[C@@H](CO)[C@@H]2C[C@@H]([C](N[C@H]3CC[C@H](F)[C@H](Cl)C3)O[C@@H]12)C(=O)N[C@H]4CC[C@H](F)C[C@H]4F |
| SMILES | OC[C@@H]1CN[C@H]([C@H]2[C@H]1C[C@H](C(=O)N[C@H]1CC[C@@H](C[C@H]1F)F)[C]([O]2)[NH][C@H]1CC[C@@H]([C@@H](C1)Cl)F)C |
| Gibbs energy | -2036.934083 |
| Thermal correction to Energy | 0.670419 |
| Thermal correction to Enthalpy | 0.671363 |
| Thermal correction to Gibbs energy | 0.574769 |
