| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cc1)[C@H]2[NH2+]C[C@@H](O2)CSc3c(c(cc(n3)c4cccs4)C(F)(F)F)C#N |
| Molar mass | 491.11871 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.54976 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.45664 |
| InChI | InChI=1/C23H22F3N4OS2/c1-30(2)15-7-5-14(6-8-15)21-28-12-16(31-21)13-33-22-17(11-27)18(23(24,25)26)10-19(29-22)20-4-3-9-32-20/h3-10,16,21H,12-13,28H2,1-2H3/t16-,21+/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2269.081223 |
| Input SMILES | N#Cc1c(SC[C@H]2C[NH2+][C@@H](O2)c2ccc(cc2)N(C)C)nc(cc1C(F)(F)F)c1cccs1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C23H22F3N4OS2/c1-30(2)15-7-5-14(6-8-15)21-28-12-16(31-21)13-33-22-17(11-27)18(23(24,25)26)10-19(29-22)20-4-3-9-32-20/h3-10,16,21H,12-13,28H2,1-2H3/t16-,21+/m1/s1 |
| Total Energy | -2269.05193 |
| Entropy | 3.277780D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2269.050986 |
| Standard InChI Key | InChIKey=DZELPLDTEMWVTR-IERDGZPVSA-N |
| Final Isomeric SMILES | CN(C)[C]1[CH][CH][C]([CH][CH]1)[C@H]2[NH2]C[C@H](CS[C]3[N][C]([CH][C]([C]3C#N)C(F)(F)F)c4sccc4)O2 |
| SMILES | N#C[C]1[C]([N][C]([CH][C]1C(F)(F)F)C1=[CH][CH]=[CH]S1)SC[C@H]1C[NH2][C@@H](O1)[C]1[CH][CH][C]([CH][CH]1)N(C)C |
| Gibbs energy | -2269.148713 |
| Thermal correction to Energy | 0.485932 |
| Thermal correction to Enthalpy | 0.486877 |
| Thermal correction to Gibbs energy | 0.389149 |
