| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)N2C(=O)c3cc(nn3C[C@@]2(C)C(=O)NCc4ccc(cc4)OC)c5cccs5)C |
| Molar mass | 500.18821 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92828 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.554229 |
| InChI | InChI=1/C28H32N4O3S/c1-18-7-8-19(2)23(14-18)32-26(33)24-15-22(25-6-5-13-36-25)30-31(24)17-28(32,3)27(34)29-16-20-9-11-21(35-4)12-10-20/h5-14,22,24,30H,15-17H2,1-4H3,(H,29,34)/t22-,24-,28-/m0/s1/f/h29H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1915.949792 |
| Input SMILES | COc1ccc(cc1)CNC(=O)[C@]1(C)Cn2nc(cc2C(=O)N1c1cc(C)ccc1C)c1cccs1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C28H32N4O3S/c1-18-7-8-19(2)23(14-18)32-26(33)24-15-22(25-6-5-13-36-25)30-31(24)17-28(32,3)27(34)29-16-20-9-11-21(35-4)12-10-20/h5-14,22,24,30H,15-17H2,1-4H3,(H,29,34)/t22-,24-,28-/m0/s1 |
| Total Energy | -1915.918557 |
| Entropy | 3.399866D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1915.917613 |
| Standard InChI Key | InChIKey=FCCNYEAFDLJHMX-HPJWIMSGSA-N |
| Final Isomeric SMILES | COc1ccc(CNC(=O)[C@]2(C)CN3N[C@@H](C[C@H]3C(=O)N2c4cc(C)ccc4C)c5sccc5)cc1 |
| SMILES | COc1ccc(cc1)CNC(=O)[C@]1(C)CN2N[C@@H](C[C@H]2C(=O)N1c1cc(C)ccc1C)c1cccs1 |
| Gibbs energy | -1916.01898 |
| Thermal correction to Energy | 0.585464 |
| Thermal correction to Enthalpy | 0.586408 |
| Thermal correction to Gibbs energy | 0.485041 |
