| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](Cc1ccccc1F)NC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4csc(c4OC)Cl |
| Molar mass | 494.16804 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24583 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.562649 |
| InChI | InChI=1/C24H30ClFN3O3S/c1-15(11-16-5-3-4-6-19(16)26)28-22(30)18-12-29(14-24(18)7-9-27-10-8-24)23(31)17-13-33-21(25)20(17)32-2/h3-6,13,15,18H,7-12,14,27H2,1-2H3,(H,28,30)/t15-,18+/m1/s1/f/h28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2269.898663 |
| Input SMILES | COc1c(Cl)scc1C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@@H](Cc1ccccc1F)C |
| Number of orbitals | 563 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C24H30ClFN3O3S/c1-15(11-16-5-3-4-6-19(16)26)28-22(30)18-12-29(14-24(18)7-9-27-10-8-24)23(31)17-13-33-21(25)20(17)32-2/h3-6,13,15,18H,7-12,14,27H2,1-2H3,(H,28,30)/t15-,18+/m1/s1 |
| Total Energy | -2269.868645 |
| Entropy | 3.200738D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2269.867701 |
| Standard InChI Key | InChIKey=AKQIOZMQARUCOF-QAPCUYQASA-N |
| Final Isomeric SMILES | COc1c(Cl)scc1C(=O)N2C[C@@H](C(=O)N[C@H](C)C[C]3[CH][CH][CH][CH][C]3F)C4(CC[NH2]CC4)C2 |
| SMILES | CO[C]1=C(Cl)S[CH]=[C]1C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)N[C@@H](C[C]1[CH][CH][CH][CH][C]1F)C |
| Gibbs energy | -2269.963131 |
| Thermal correction to Energy | 0.592667 |
| Thermal correction to Enthalpy | 0.593611 |
| Thermal correction to Gibbs energy | 0.498181 |
