| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CCC(C)C)NC(=O)CSc1nnc(n1c2ccc(cc2)F)[C@H](C)[NH+]3CCCCC3 |
| Molar mass | 462.27029 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.95468 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.642386 |
| InChI | InChI=1/C24H37FN5OS/c1-17(2)8-9-18(3)26-22(31)16-32-24-28-27-23(19(4)29-14-6-5-7-15-29)30(24)21-12-10-20(25)11-13-21/h10-13,17-19,29H,5-9,14-16H2,1-4H3,(H,26,31)/t18-,19+/m1/s1/f/h26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1773.611612 |
| Input SMILES | CC(CC[C@H](NC(=O)CSc1nnc(n1c1ccc(cc1)F)[C@@H]([NH+]1CCCCC1)C)C)C |
| Number of orbitals | 558 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C24H37FN5OS/c1-17(2)8-9-18(3)26-22(31)16-32-24-28-27-23(19(4)29-14-6-5-7-15-29)30(24)21-12-10-20(25)11-13-21/h10-13,17-19,29H,5-9,14-16H2,1-4H3,(H,26,31)/t18-,19+/m1/s1 |
| Total Energy | -1773.580049 |
| Entropy | 3.416837D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1773.579105 |
| Standard InChI Key | InChIKey=NVWQMYLXJNBLNW-MOPGFXCFSA-N |
| Final Isomeric SMILES | CC(C)CC[C@@H](C)NC(=O)CS[C]1[N][N][C]([C@H](C)[NH]2CCCCC2)N1[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | CC(CC[C@H]([NH][C](=O)CS[C]1[N][N][C]([N@@]1[C]1[CH][CH][C]([CH][CH]1)F)[C@@H]([NH]1CCCCC1)C)C)C |
| Gibbs energy | -1773.680978 |
| Thermal correction to Energy | 0.673949 |
| Thermal correction to Enthalpy | 0.674893 |
| Thermal correction to Gibbs energy | 0.57302 |
