| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]12CC[C@H]([C@@]([C@H]1Cc3c(nc(s3)Nc4ccccc4)[C@H]2CC(=O)NCC#C)(C)CO)O |
| Molar mass | 453.20861 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.37971 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.569614 |
| InChI | InChI=1/C25H31N3O3S/c1-4-12-26-21(31)13-17-22-18(32-23(28-22)27-16-8-6-5-7-9-16)14-19-24(17,2)11-10-20(30)25(19,3)15-29/h1,5-9,17,19-20,29-30H,10-15H2,2-3H3,(H,26,31)(H,27,28)/t17-,19+,20-,24+,25+/m1/s1/f/h26-27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1749.563189 |
| Input SMILES | C#CCNC(=O)C[C@@H]1c2nc(sc2C[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O)Nc1ccccc1 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H31N3O3S/c1-4-12-26-21(31)13-17-22-18(32-23(28-22)27-16-8-6-5-7-9-16)14-19-24(17,2)11-10-20(30)25(19,3)15-29/h1,5-9,17,19-20,29-30H,10-15H2,2-3H3,(H,26,31)(H,27,28)/t17-,19+,20-,24+,25+/m1/s1 |
| Total Energy | -1749.53419 |
| Entropy | 3.118397D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1749.533246 |
| Standard InChI Key | InChIKey=SWUQAVJPVVLIME-IGDHQNPBSA-N |
| Final Isomeric SMILES | C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(=O)NCC#C)C3=C(C[C@H]12)S[C]([N]3)N[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C#CCNC(=O)C[C@@H]1C2=C(C[C@H]3[C@@]1(C)CC[C@H]([C@@]3(C)CO)O)S[C]([N]2)N[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1749.626221 |
| Thermal correction to Energy | 0.598613 |
| Thermal correction to Enthalpy | 0.599557 |
| Thermal correction to Gibbs energy | 0.506582 |
