| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)nc(s2)NC3=N[C@H](C4=C(N3)C[C@H](CC4=O)c5ccc(cc5)F)c6cc(cc(c6)F)F |
| Molar mass | 504.12317 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62732 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.44332 |
| InChI | InChI=1/C27H19F3N4OS/c28-17-7-5-14(6-8-17)15-11-21-24(22(35)12-15)25(16-9-18(29)13-19(30)10-16)33-26(31-21)34-27-32-20-3-1-2-4-23(20)36-27/h1-10,13,15,25H,11-12H2,(H2,31,32,33,34)/t15-,25+/m1/s1/f/h31,34H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2021.568477 |
| Input SMILES | Fc1cc(F)cc(c1)[C@@H]1N=C(Nc2nc3c(s2)cccc3)NC2=C1C(=O)C[C@@H](C2)c1ccc(cc1)F |
| Number of orbitals | 582 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C27H19F3N4OS/c28-17-7-5-14(6-8-17)15-11-21-24(22(35)12-15)25(16-9-18(29)13-19(30)10-16)33-26(31-21)34-27-32-20-3-1-2-4-23(20)36-27/h1-10,13,15,25H,11-12H2,(H2,31,32,33,34)/t15-,25+/m1/s1 |
| Total Energy | -2021.541199 |
| Entropy | 3.053798D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2021.540255 |
| Standard InChI Key | InChIKey=PYQHMIDWDDBICI-BZQUYTCOSA-N |
| Final Isomeric SMILES | Fc1ccc(cc1)[C@H]2CC(=O)C3=C(C2)NC(=N[C@H]3c4cc(F)cc(F)c4)Nc5sc6ccccc6n5 |
| SMILES | Fc1cc(F)cc(c1)[C@@H]1N=C(Nc2nc3c(s2)cccc3)NC2=C1C(=O)C[C@@H](C2)c1ccc(cc1)F |
| Gibbs energy | -2021.631304 |
| Thermal correction to Energy | 0.470598 |
| Thermal correction to Enthalpy | 0.471542 |
| Thermal correction to Gibbs energy | 0.380493 |
