| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(cc4)Cl)SCc5ccccc5F)C |
| Molar mass | 519.12959 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.40855 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.489832 |
| InChI | InChI=1/C27H23ClFN5OS/c1-16-7-3-6-10-22(16)31-25(35)23-17(2)30-26-32-27(36-15-19-8-4-5-9-21(19)29)33-34(26)24(23)18-11-13-20(28)14-12-18/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33)/t24-/m0/s1/f/h30-31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2338.898351 |
| Input SMILES | Clc1ccc(cc1)[C@H]1C(=C(C)Nc2n1nc(n2)SCc1ccccc1F)C(=O)Nc1ccccc1C |
| Number of orbitals | 594 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C27H23ClFN5OS/c1-16-7-3-6-10-22(16)31-25(35)23-17(2)30-26-32-27(36-15-19-8-4-5-9-21(19)29)33-34(26)24(23)18-11-13-20(28)14-12-18/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33)/t24-/m0/s1 |
| Total Energy | -2338.868075 |
| Entropy | 3.362301D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2338.867131 |
| Standard InChI Key | InChIKey=IANIMFDGAQXZIF-DEOSSOPVSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1NC(=O)C2=C(C)N[C]3[N][C]([N]N3[C@H]2[C]4[CH][CH][C](Cl)[CH][CH]4)SC[C]5[CH][CH][CH][CH][C]5F |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)[C@H]1C(=C(C)N[C]2[N@@]1[N][C]([N]2)SC[C]1[CH][CH][CH][CH][C]1F)C(=O)N[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -2338.967378 |
| Thermal correction to Energy | 0.520109 |
| Thermal correction to Enthalpy | 0.521053 |
| Thermal correction to Gibbs energy | 0.420805 |
