| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1c2c(n(n1)c3ccc(cc3)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 | 11.46869 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.614832 |
| InChI | InChI=1/C26H37FN5O2S2/c1-26(2,3)24-22-23(19-7-6-14-35-19)36-16-21(34)31(15-20(33)28-12-13-30(4)5)25(22)32(29-24)18-10-8-17(27)9-11-18/h6-11,14,22-25,29-30H,12-13,15-16H2,1-5H3,(H,28,33)/t22-,23-,24-,25+/m1/s1/f/h28H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2319.371597 |
| Input SMILES | C[NH+](CCNC(=O)CN1C(=O)CS[C@@H](c2c1n(nc2C(C)(C)C)c1ccc(cc1)F)c1cccs1)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C26H37FN5O2S2/c1-26(2,3)24-22-23(19-7-6-14-35-19)36-16-21(34)31(15-20(33)28-12-13-30(4)5)25(22)32(29-24)18-10-8-17(27)9-11-18/h6-11,14,22-25,29-30H,12-13,15-16H2,1-5H3,(H,28,33)/t22-,23-,24-,25+/m1/s1 |
| Total Energy | -2319.338373 |
| Entropy | 3.397451D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2319.337428 |
| Standard InChI Key | InChIKey=PIPDPAVBFCOXTH-VPBXCIAMSA-N |
| Final Isomeric SMILES | C[NH](C)CCNC(=O)CN1[C@@H]2[C@H]([C@H](SCC1=O)c3sccc3)[C@@H](NN2c4ccc(F)cc4)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)c1ccc(cc1)F)c1cccs1)C |
| Gibbs energy | -2319.438723 |
| Thermal correction to Energy | 0.648057 |
| Thermal correction to Enthalpy | 0.649001 |
| Thermal correction to Gibbs energy | 0.547707 |
