| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1OC)[C@@H]2CC3=C([C@H](Nc4ccccc4N3)c5ccc(c(c5)O)OC)C(=O)C2 |
| Molar mass | 486.21547 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.79059 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.584356 |
| InChI | InChI=1/C29H30N2O5/c1-4-36-26-12-9-17(16-27(26)35-3)19-13-22-28(24(33)15-19)29(18-10-11-25(34-2)23(32)14-18)31-21-8-6-5-7-20(21)30-22/h5-12,14,16,19,29-32H,4,13,15H2,1-3H3/t19-,29-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1598.2299 |
| Input SMILES | CCOc1ccc(cc1OC)[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(c(c1)O)OC |
| Number of orbitals | 600 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C29H30N2O5/c1-4-36-26-12-9-17(16-27(26)35-3)19-13-22-28(24(33)15-19)29(18-10-11-25(34-2)23(32)14-18)31-21-8-6-5-7-20(21)30-22/h5-12,14,16,19,29-32H,4,13,15H2,1-3H3/t19-,29-/m1/s1 |
| Total Energy | -1598.199204 |
| Entropy | 3.266309D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1598.19826 |
| Standard InChI Key | InChIKey=PVMFXSODUXWBND-SONOPUAISA-N |
| Final Isomeric SMILES | CCOc1ccc(cc1OC)[C@H]2CC(=O)C3=C(C2)Nc4ccccc4N[C@@H]3c5ccc(OC)c(O)c5 |
| SMILES | CCOc1ccc(cc1OC)[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(c(c1)O)OC |
| Gibbs energy | -1598.295645 |
| Thermal correction to Energy | 0.615051 |
| Thermal correction to Enthalpy | 0.615996 |
| Thermal correction to Gibbs energy | 0.518611 |
