| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c2c1nc(s2)N(Cc3ccccn3)C(=O)c4cc5c6ccccc6ccc5oc4=O)C |
| Molar mass | 491.13036 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.2537 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.470788 |
| InChI | InChI=1/C29H27N3O3S/c1-17-10-11-18(2)26-25(17)31-29(36-26)32(16-20-8-5-6-14-30-20)27(33)23-15-22-21-9-4-3-7-19(21)12-13-24(22)35-28(23)34/h3,5-8,10-15,19,21-22,24H,4,9,16H2,1-2H3/t19-,21+,22-,24+/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1895.449382 |
| Input SMILES | O=c1oc2ccc3c(c2cc1C(=O)N(c1nc2c(s1)c(C)ccc2C)Cc1ccccn1)cccc3 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C29H27N3O3S/c1-17-10-11-18(2)26-25(17)31-29(36-26)32(16-20-8-5-6-14-30-20)27(33)23-15-22-21-9-4-3-7-19(21)12-13-24(22)35-28(23)34/h3,5-8,10-15,19,21-22,24H,4,9,16H2,1-2H3/t19-,21+,22-,24+/m0/s1 |
| Total Energy | -1895.421772 |
| Entropy | 3.032534D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1895.420828 |
| Standard InChI Key | InChIKey=NHXUIYNSAFIDQX-AYEXWZOKSA-N |
| Final Isomeric SMILES | Cc1ccc(C)c2nc(sc12)N(Cc3ccccn3)C(=O)C4=C[C@@H]5[C@H](OC4=O)C=C[C@@H]6C=CCC[C@@H]56 |
| SMILES | O=C1O[C@@H]2C=C[C@H]3[C@H]([C@@H]2C=C1C(=O)N(c1nc2c(s1)c(C)ccc2C)Cc1ccccn1)CCC=C3 |
| Gibbs energy | -1895.511243 |
| Thermal correction to Energy | 0.498398 |
| Thermal correction to Enthalpy | 0.499342 |
| Thermal correction to Gibbs energy | 0.408927 |
