| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2nnn(n2)CC(=O)N(Cc3cccs3)[C@H](c4ccc(o4)C)C(=O)NC(C)(C)C |
| Molar mass | 506.21001 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44148 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.57536 |
| InChI | InChI=1/C26H30N6O3S/c1-17-8-11-19(12-9-17)24-28-30-32(29-24)16-22(33)31(15-20-7-6-14-36-20)23(21-13-10-18(2)35-21)25(34)27-26(3,4)5/h6-14,23H,15-16H2,1-5H3,(H,27,34)/t23-/m1/s1/f/h27H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1950.209207 |
| Input SMILES | Cc1ccc(cc1)c1nnn(n1)CC(=O)N([C@@H](C(=O)NC(C)(C)C)c1ccc(o1)C)Cc1cccs1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C26H30N6O3S/c1-17-8-11-19(12-9-17)24-28-30-32(29-24)16-22(33)31(15-20-7-6-14-36-20)23(21-13-10-18(2)35-21)25(34)27-26(3,4)5/h6-14,23H,15-16H2,1-5H3,(H,27,34)/t23-/m1/s1 |
| Total Energy | -1950.17595 |
| Entropy | 3.615831D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1950.175005 |
| Standard InChI Key | InChIKey=LASSCNBBOOZKJK-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C]2[N][N]N(CC(=O)N(Cc3sccc3)[C@@H](C(=O)NC(C)(C)C)c4oc(C)cc4)[N]2 |
| SMILES | O=C([C@H](N(C(=O)C[N]1[N][N][C]([N]1)[C]1[CH][CH][C]([CH][CH]1)C)C[C]1=[CH][CH]=[CH][S]1)C1=[CH][CH]=C(O1)C)NC(C)(C)C |
| Gibbs energy | -1950.282811 |
| Thermal correction to Energy | 0.608618 |
| Thermal correction to Enthalpy | 0.609562 |
| Thermal correction to Gibbs energy | 0.501757 |
