| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)[C@@H]2CC3=C([C@@H](Nc4ccccc4N3)c5ccc(cc5OC)OC)C(=O)C2)OC |
| Molar mass | 486.21547 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6695 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.585349 |
| InChI | InChI=1/C29H30N2O5/c1-33-18-10-12-26(35-3)21(15-18)17-13-24-28(25(32)14-17)29(31-23-8-6-5-7-22(23)30-24)20-11-9-19(34-2)16-27(20)36-4/h5-12,15-17,29-31H,13-14H2,1-4H3/t17-,29+/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1598.219725 |
| Input SMILES | COc1ccc(c(c1)OC)[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1cc(OC)ccc1OC |
| Number of orbitals | 600 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C29H30N2O5/c1-33-18-10-12-26(35-3)21(15-18)17-13-24-28(25(32)14-17)29(31-23-8-6-5-7-22(23)30-24)20-11-9-19(34-2)16-27(20)36-4/h5-12,15-17,29-31H,13-14H2,1-4H3/t17-,29+/m1/s1 |
| Total Energy | -1598.189161 |
| Entropy | 3.210096D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1598.188217 |
| Standard InChI Key | InChIKey=DLVRSRXFNOKSQI-JWRCQZCYSA-N |
| Final Isomeric SMILES | COc1ccc([C@@H]2Nc3ccccc3NC4=C2C(=O)C[C@@H](C4)c5cc(OC)ccc5OC)c(OC)c1 |
| SMILES | COc1ccc(c(c1)OC)[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1cc(OC)ccc1OC |
| Gibbs energy | -1598.283926 |
| Thermal correction to Energy | 0.615912 |
| Thermal correction to Enthalpy | 0.616856 |
| Thermal correction to Gibbs energy | 0.521147 |
