| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2cc(sc2n(n1)Cc3ccc(cc3)F)C(=O)NC[C@@H](c4cccc(c4)OC)[NH+](C)C |
| Molar mass | 467.1917 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80283 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.538652 |
| InChI | InChI=1/C25H28FN4O2S/c1-16-21-13-23(33-25(21)30(28-16)15-17-8-10-19(26)11-9-17)24(31)27-14-22(29(2)3)18-6-5-7-20(12-18)32-4/h5-13,22,29H,14-15H2,1-4H3,(H,27,31)/t22-/m0/s1/f/h27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1826.709941 |
| Input SMILES | COc1cccc(c1)[C@@H]([NH+](C)C)CNC(=O)c1sc2c(c1)c(nn2Cc1ccc(cc1)F)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C25H28FN4O2S/c1-16-21-13-23(33-25(21)30(28-16)15-17-8-10-19(26)11-9-17)24(31)27-14-22(29(2)3)18-6-5-7-20(12-18)32-4/h5-13,22,29H,14-15H2,1-4H3,(H,27,31)/t22-/m0/s1 |
| Total Energy | -1826.680096 |
| Entropy | 3.323394D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1826.679151 |
| Standard InChI Key | InChIKey=RERLMRSWDSBIFZ-QFIPXVFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([CH]1)[C@H](CNC(=O)C2=C[C]3[C](C)[N]N(C[C]4[CH][CH][C](F)[CH][CH]4)[C]3S2)[NH](C)C |
| SMILES | CO[C]1[CH][CH][CH][C]([CH]1)[C@@H]([NH](C)C)CNC(=O)C1=[CH][C]2[C](S1)[N]([N][C]2C)C[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1826.778238 |
| Thermal correction to Energy | 0.568498 |
| Thermal correction to Enthalpy | 0.569442 |
| Thermal correction to Gibbs energy | 0.470355 |
