| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1c2c(n(n1)c3cccc(c3)F)N(C(=O)CS[C@H]2c4cccs4)CC(=O)NCC[NH+](C)C |
| Molar mass | 530.20597 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.50951 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.614883 |
| InChI | InChI=1/C26H37FN5O2S2/c1-26(2,3)24-22-23(19-10-7-13-35-19)36-16-21(34)31(15-20(33)28-11-12-30(4)5)25(22)32(29-24)18-9-6-8-17(27)14-18/h6-10,13-14,22-25,29-30H,11-12,15-16H2,1-5H3,(H,28,33)/t22-,23-,24-,25+/m0/s1/f/h28H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2319.374247 |
| Input SMILES | C[NH+](CCNC(=O)CN1C(=O)CS[C@H](c2c1n(nc2C(C)(C)C)c1cccc(c1)F)c1cccs1)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C26H37FN5O2S2/c1-26(2,3)24-22-23(19-10-7-13-35-19)36-16-21(34)31(15-20(33)28-11-12-30(4)5)25(22)32(29-24)18-9-6-8-17(27)14-18/h6-10,13-14,22-25,29-30H,11-12,15-16H2,1-5H3,(H,28,33)/t22-,23-,24-,25+/m0/s1 |
| Total Energy | -2319.341071 |
| Entropy | 3.390575D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2319.340127 |
| Standard InChI Key | InChIKey=RQGSIKPTAKSTHI-OJJQZRKESA-N |
| Final Isomeric SMILES | C[NH](C)CCNC(=O)CN1[C@H]2[C@@H]([C@@H](SCC1=O)c3sccc3)[C@H](NN2c4cccc(F)c4)C(C)(C)C |
| SMILES | C[NH](CCNC(=O)CN1C(=O)CS[C@H]([C@@H]2[C@H]1N(N[C@@H]2C(C)(C)C)c1cccc(c1)F)c1cccs1)C |
| Gibbs energy | -2319.441217 |
| Thermal correction to Energy | 0.648058 |
| Thermal correction to Enthalpy | 0.649002 |
| Thermal correction to Gibbs energy | 0.547912 |
