| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H]2OCc3cc(cc(c3O2)CSc4nnc(s4)SCC(=O)N)F |
| Molar mass | 449.03379 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.54488 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.353509 |
| InChI | InChI=1/C19H16FN3O3S3/c20-14-6-12-8-25-17(11-4-2-1-3-5-11)26-16(12)13(7-14)9-27-18-22-23-19(29-18)28-10-15(21)24/h1-7,17H,8-10H2,(H2,21,24)/t17-/m0/s1/f/h21H2 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -2408.330626 |
| Input SMILES | NC(=O)CSc1nnc(s1)SCc1cc(F)cc2c1O[C@H](OC2)c1ccccc1 |
| Number of orbitals | 479 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C19H16FN3O3S3/c20-14-6-12-8-25-17(11-4-2-1-3-5-11)26-16(12)13(7-14)9-27-18-22-23-19(29-18)28-10-15(21)24/h1-7,17H,8-10H2,(H2,21,24)/t17-/m0/s1 |
| Total Energy | -2408.305155 |
| Entropy | 3.032467D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2408.304211 |
| Standard InChI Key | InChIKey=UBVUMVUXCIWMLC-KRWDZBQOSA-N |
| Final Isomeric SMILES | NC(=O)CSc1sc(SC[C]2[CH][C](F)[CH][C]3CO[C@@H](O[C]23)[C]4[CH][CH][CH][CH][CH]4)nn1 |
| SMILES | NC(=O)CSc1nnc(s1)SC[C]1[CH][C]([CH][C]2[C]1O[C@H](OC2)[C]1[CH][CH][CH][CH][CH]1)F |
| Gibbs energy | -2408.394624 |
| Thermal correction to Energy | 0.378981 |
| Thermal correction to Enthalpy | 0.379925 |
| Thermal correction to Gibbs energy | 0.289512 |
