| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC2=C([C@H](n3c(nc(n3)SCC(=O)c4ccccc4)N2)c5cccc(c5OC)OC)C(=O)C1)C |
| Molar mass | 504.18313 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52365 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.553783 |
| InChI | InChI=1/C27H32N4O4S/c1-27(2)13-18-22(19(32)14-27)23(17-11-8-12-21(34-3)24(17)35-4)31-25(28-18)29-26(30-31)36-15-20(33)16-9-6-5-7-10-16/h5-12,23,25-26,28-30H,13-15H2,1-4H3/t23-,25+,26-/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1952.932061 |
| Input SMILES | COc1c(OC)cccc1[C@@H]1C2=C(Nc3n1nc(n3)SCC(=O)c1ccccc1)CC(CC2=O)(C)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C27H32N4O4S/c1-27(2)13-18-22(19(32)14-27)23(17-11-8-12-21(34-3)24(17)35-4)31-25(28-18)29-26(30-31)36-15-20(33)16-9-6-5-7-10-16/h5-12,23,25-26,28-30H,13-15H2,1-4H3/t23-,25+,26-/m1/s1 |
| Total Energy | -1952.900603 |
| Entropy | 3.343217D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1952.899659 |
| Standard InChI Key | InChIKey=XWYSTVHWVFANTB-DMTNHVFBSA-N |
| Final Isomeric SMILES | COc1cccc([C@H]2N3N[C@@H](N[C@@H]3NC4=C2C(=O)CC(C)(C)C4)SCC(=O)c5ccccc5)c1OC |
| SMILES | COc1c(OC)cccc1[C@H]1N2N[C@@H](N[C@@H]2NC2=C1C(=O)CC(C2)(C)C)SCC(=O)c1ccccc1 |
| Gibbs energy | -1952.999337 |
| Thermal correction to Energy | 0.585241 |
| Thermal correction to Enthalpy | 0.586185 |
| Thermal correction to Gibbs energy | 0.486507 |
