| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc3nnc(n3c4ccc(cc4)F)[C@@H](C)[NH+](C)C |
| Molar mass | 454.20769 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.25317 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.544653 |
| InChI | InChI=1/C24H29FN5OS/c1-15-14-18-8-6-7-9-21(18)29(15)23(31)17(3)32-24-27-26-22(16(2)28(4)5)30(24)20-12-10-19(25)11-13-20/h6-13,15-17,28H,14H2,1-5H3/t15-,16-,17-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1769.024147 |
| Input SMILES | C[NH+]([C@@H](c1nnc(n1c1ccc(cc1)F)S[C@@H](C(=O)N1[C@H](C)Cc2c1cccc2)C)C)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C24H29FN5OS/c1-15-14-18-8-6-7-9-21(18)29(15)23(31)17(3)32-24-27-26-22(16(2)28(4)5)30(24)20-12-10-19(25)11-13-20/h6-13,15-17,28H,14H2,1-5H3/t15-,16-,17-/m1/s1 |
| Total Energy | -1768.995473 |
| Entropy | 3.109140D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1768.994529 |
| Standard InChI Key | InChIKey=YATYCNQFFTTWRD-BRWVUGGUSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C]2[CH][CH][CH][CH][C]2N1C(=O)[C@@H](C)S[C]3[N][N][C]([C@@H](C)[NH](C)C)N3[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | C[NH]([C@@H]([C]1[N][N][C]([N@@]1[C]1[CH][CH][C]([CH][CH]1)F)S[C@@H](C(=O)N1[C@H](C)C[C]2[C]1[CH][CH][CH][CH]2)C)C)C |
| Gibbs energy | -1769.087228 |
| Thermal correction to Energy | 0.573328 |
| Thermal correction to Enthalpy | 0.574272 |
| Thermal correction to Gibbs energy | 0.481572 |
