| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)c2nc(cs2)CC(=O)Nc3cccc(c3)C(F)(F)F)C)Cc4ccccc4 |
| Molar mass | 470.13882 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94433 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.445391 |
| InChI | InChI=1/C24H21F3N4OS/c1-15-21(11-17-7-4-3-5-8-17)16(2)31(30-15)23-29-20(14-33-23)13-22(32)28-19-10-6-9-18(12-19)24(25,26)27/h3-10,12,14H,11,13H2,1-2H3,(H,28,32)/f/h28H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1909.134169 |
| Input SMILES | O=C(Cc1csc(n1)n1nc(c(c1C)Cc1ccccc1)C)Nc1cccc(c1)C(F)(F)F |
| Number of orbitals | 541 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C24H21F3N4OS/c1-15-21(11-17-7-4-3-5-8-17)16(2)31(30-15)23-29-20(14-33-23)13-22(32)28-19-10-6-9-18(12-19)24(25,26)27/h3-10,12,14H,11,13H2,1-2H3,(H,28,32) |
| Total Energy | -1909.106341 |
| Entropy | 3.162368D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1909.105397 |
| Standard InChI Key | InChIKey=CYTKXPKTYYLLCE-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[N]N(C(=C1C[C]2[CH][CH][CH][CH][CH]2)C)c3scc(CC(=O)N[C]4[CH][CH][CH][C]([CH]4)C(F)(F)F)n3 |
| SMILES | O=C(N[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)CC1=CS[C](=N1)[N]1[N][C]([C](=C1C)C[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1909.199683 |
| Thermal correction to Energy | 0.473218 |
| Thermal correction to Enthalpy | 0.474163 |
| Thermal correction to Gibbs energy | 0.379876 |
