| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(s1)c2cc(n3c(n2)c(cn3)C(=O)N[C@H](C)c4cn(nc4C)CC)C(F)(F)F |
| Molar mass | 476.16062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.59085 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.467979 |
| InChI | InChI=1/C22H23F3N6OS/c1-5-14-7-8-18(33-14)17-9-19(22(23,24)25)31-20(28-17)15(10-26-31)21(32)27-12(3)16-11-30(6-2)29-13(16)4/h7-12H,5-6H2,1-4H3,(H,27,32)/t12-/m1/s1/f/h27H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1943.391831 |
| Input SMILES | CCn1cc(c(n1)C)[C@H](NC(=O)c1cnn2c1nc(cc2C(F)(F)F)c1ccc(s1)CC)C |
| Number of orbitals | 545 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C22H23F3N6OS/c1-5-14-7-8-18(33-14)17-9-19(22(23,24)25)31-20(28-17)15(10-26-31)21(32)27-12(3)16-11-30(6-2)29-13(16)4/h7-12H,5-6H2,1-4H3,(H,27,32)/t12-/m1/s1 |
| Total Energy | -1943.361949 |
| Entropy | 3.269663D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1943.361005 |
| Standard InChI Key | InChIKey=IGRXEYOJUKPFQM-GFCCVEGCSA-N |
| Final Isomeric SMILES | CCN1[CH][C]([C](C)[N]1)[C@@H](C)NC(=O)[C]2[CH][N]N3[C]2[N][C](C=C3C(F)(F)F)c4sc(CC)cc4 |
| SMILES | CC[C]1=[CH][CH]=C(S1)[C]1[N][C]2[C]([CH][N][N]2C(=[CH]1)C(F)(F)F)C(=O)N[C@@H]([C]1[CH][N]([N][C]1C)CC)C |
| Gibbs energy | -1943.45849 |
| Thermal correction to Energy | 0.49786 |
| Thermal correction to Enthalpy | 0.498804 |
| Thermal correction to Gibbs energy | 0.401319 |
