| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCN(CC1)CCCN2[C@H](C(=O)N(C2=S)c3ccc(cc3)F)CC(=O)Nc4ccc(cc4)OC |
| Molar mass | 514.22882 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.09262 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.621327 |
| InChI | InChI=1/C26H35FN5O3S/c1-29-14-16-30(17-15-29)12-3-13-31-23(18-24(33)28-20-6-10-22(35-2)11-7-20)25(34)32(26(31)36)21-8-4-19(27)5-9-21/h4-11,23,26,29,36H,3,12-18H2,1-2H3,(H,28,33)/t23-,26+/m0/s1/f/h28H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1996.774063 |
| Input SMILES | COc1ccc(cc1)NC(=O)C[C@@H]1N(CCCN2CC[NH+](CC2)C)C(=S)N(C1=O)c1ccc(cc1)F |
| Number of orbitals | 610 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C26H35FN5O3S/c1-29-14-16-30(17-15-29)12-3-13-31-23(18-24(33)28-20-6-10-22(35-2)11-7-20)25(34)32(26(31)36)21-8-4-19(27)5-9-21/h4-11,23,26,29,36H,3,12-18H2,1-2H3,(H,28,33)/t23-,26+/m0/s1 |
| Total Energy | -1996.741608 |
| Entropy | 3.590273D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1996.740664 |
| Standard InChI Key | InChIKey=GQSPYZPVEQNGMY-JYFHCDHNSA-N |
| Final Isomeric SMILES | COc1ccc(NC(=O)C[C@@H]2N(CCCN3CC[NH](C)CC3)[C@@H](S)N(C2=O)c4ccc(F)cc4)cc1 |
| SMILES | COc1ccc(cc1)NC(=O)C[C@@H]1N(CCCN2CC[NH](CC2)C)[C@H](N(C1=O)c1ccc(cc1)F)S |
| Gibbs energy | -1996.847708 |
| Thermal correction to Energy | 0.653783 |
| Thermal correction to Enthalpy | 0.654727 |
| Thermal correction to Gibbs energy | 0.547683 |
