| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1OC)[C@H]2CC3=C([C@@H](Nc4ccccc4N3)c5c[nH]c6c5cccc6)C(=O)C2 |
| Molar mass | 479.22089 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70814 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.575578 |
| InChI | InChI=1/C30H29N3O3/c1-3-36-27-13-12-18(16-28(27)35-2)19-14-25-29(26(34)15-19)30(33-24-11-7-6-10-23(24)32-25)21-17-31-22-9-5-4-8-20(21)22/h4-13,16-17,19,30-33H,3,14-15H2,1-2H3/t19-,30-/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1540.26966 |
| Input SMILES | CCOc1ccc(cc1OC)[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1c[nH]c2c1cccc2 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C30H29N3O3/c1-3-36-27-13-12-18(16-28(27)35-2)19-14-25-29(26(34)15-19)30(33-24-11-7-6-10-23(24)32-25)21-17-31-22-9-5-4-8-20(21)22/h4-13,16-17,19,30-33H,3,14-15H2,1-2H3/t19-,30-/m0/s1 |
| Total Energy | -1540.240594 |
| Entropy | 3.131880D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1540.23965 |
| Standard InChI Key | InChIKey=XJHYMMJWCAJGGJ-ADSBAMQRSA-N |
| Final Isomeric SMILES | CCOc1ccc(cc1OC)[C@@H]2CC(=O)C3=C(C2)Nc4ccccc4N[C@H]3c5c[nH]c6ccccc56 |
| SMILES | CCOc1ccc(cc1OC)[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1c[nH]c2c1cccc2 |
| Gibbs energy | -1540.333027 |
| Thermal correction to Energy | 0.604644 |
| Thermal correction to Enthalpy | 0.605588 |
| Thermal correction to Gibbs energy | 0.512211 |
