| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]12CC[C@H]([C@@]([C@H]1Cc3c(nc(s3)NC(=O)c4cccs4)[C@H]2CC(=O)NC5CC5)(C)CO)O |
| Molar mass | 489.1756 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31303 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.57156 |
| InChI | InChI=1/C24H31N3O4S2/c1-23-8-7-18(29)24(2,12-28)17(23)11-16-20(14(23)10-19(30)25-13-5-6-13)26-22(33-16)27-21(31)15-4-3-9-32-15/h3-4,9,13-14,17-18,28-29H,5-8,10-12H2,1-2H3,(H,25,30)(H,26,27,31)/t14-,17+,18-,23+,24+/m1/s1/f/h25,27H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2184.106833 |
| Input SMILES | OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1Cc1sc(nc1[C@H]2CC(=O)NC1CC1)NC(=O)c1cccs1)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C24H31N3O4S2/c1-23-8-7-18(29)24(2,12-28)17(23)11-16-20(14(23)10-19(30)25-13-5-6-13)26-22(33-16)27-21(31)15-4-3-9-32-15/h3-4,9,13-14,17-18,28-29H,5-8,10-12H2,1-2H3,(H,25,30)(H,26,27,31)/t14-,17+,18-,23+,24+/m1/s1 |
| Total Energy | -2184.076687 |
| Entropy | 3.195740D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2184.075743 |
| Standard InChI Key | InChIKey=CNJAJWIJTWOCQS-GBMMWRDOSA-N |
| Final Isomeric SMILES | C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(=O)NC3CC3)c4nc(NC(=O)c5sccc5)sc4C[C@H]12 |
| SMILES | OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CC1=C([C@H]2CC(=O)NC2CC2)N=[C](S1)NC(=O)C1=[CH][CH]=[CH]S1)C |
| Gibbs energy | -2184.171024 |
| Thermal correction to Energy | 0.601705 |
| Thermal correction to Enthalpy | 0.60265 |
| Thermal correction to Gibbs energy | 0.507368 |
