| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2[C@@H]3[C@@H](Oc4ccc(cc4C3=Nc5n2ncn5)Cl)c6ccc(cc6)SC |
| Molar mass | 472.11246 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96418 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.451695 |
| InChI | InChI=1/C26H21ClN4OS/c1-15-3-5-16(6-4-15)24-22-23(30-26-28-14-29-31(24)26)20-13-18(27)9-12-21(20)32-25(22)17-7-10-19(33-2)11-8-17/h3-14,22,24-25H,1-2H3/t22-,24+,25+/m1/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2145.996486 |
| Input SMILES | CSc1ccc(cc1)[C@@H]1Oc2ccc(cc2C2=Nc3n([C@H]([C@H]12)c1ccc(cc1)C)ncn3)Cl |
| Number of orbitals | 545 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C26H21ClN4OS/c1-15-3-5-16(6-4-15)24-22-23(30-26-28-14-29-31(24)26)20-13-18(27)9-12-21(20)32-25(22)17-7-10-19(33-2)11-8-17/h3-14,22,24-25H,1-2H3/t22-,24+,25+/m1/s1 |
| Total Energy | -2145.970627 |
| Entropy | 2.945900D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2145.969683 |
| Standard InChI Key | InChIKey=KLCBICPHASVXIC-VJTSUQJLSA-N |
| Final Isomeric SMILES | CS[C]1[CH][CH][C]([CH][CH]1)[C@@H]2O[C]3[CH][CH][C](Cl)[CH][C]3C4=N[C]5[N][CH][N]N5[C@@H]([C]6[CH][CH][C](C)[CH][CH]6)[C@H]24 |
| SMILES | CS[C]1[CH][CH][C]([CH][CH]1)[C@@H]1O[C]2[CH][CH][C]([CH][C]2C2=N[C]3[N][CH][N][N@@]3[C@H]([C@H]12)[C]1[CH][CH][C]([CH][CH]1)C)Cl |
| Gibbs energy | -2146.057515 |
| Thermal correction to Energy | 0.477554 |
| Thermal correction to Enthalpy | 0.478498 |
| Thermal correction to Gibbs energy | 0.390666 |
