| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2C[C@@H](n3c(c(cn3)C(=O)Nc4cc5c(cc4O)OCO5)N2)C(F)(F)F |
| Molar mass | 460.13584 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.95766 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.426174 |
| InChI | InChI=1/C22H19F3N4O4/c1-11-2-4-12(5-3-11)14-7-19(22(23,24)25)29-20(27-14)13(9-26-29)21(31)28-15-6-17-18(8-16(15)30)33-10-32-17/h2-6,8-9,14,19,27,30H,7,10H2,1H3,(H,28,31)/t14-,19-/m1/s1/f/h28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1659.304058 |
| Input SMILES | Cc1ccc(cc1)[C@H]1C[C@@H](n2c(N1)c(cn2)C(=O)Nc1cc2OCOc2cc1O)C(F)(F)F |
| Number of orbitals | 533 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C22H19F3N4O4/c1-11-2-4-12(5-3-11)14-7-19(22(23,24)25)29-20(27-14)13(9-26-29)21(31)28-15-6-17-18(8-16(15)30)33-10-32-17/h2-6,8-9,14,19,27,30H,7,10H2,1H3,(H,28,31)/t14-,19-/m1/s1 |
| Total Energy | -1659.277348 |
| Entropy | 3.022874D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1659.276404 |
| Standard InChI Key | InChIKey=QJUIASQLAMTACK-AUUYWEPGSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2C[C@@H](N3N=C[C]([C]3N2)C(=O)N[C]4[CH][C]5OCO[C]5[CH][C]4O)C(F)(F)F |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]1C[C@@H](N2[C]([C]([CH]=N2)C(=O)N[C]2[CH][C]3[C]([CH][C]2O)OCO3)N1)C(F)(F)F |
| Gibbs energy | -1659.366531 |
| Thermal correction to Energy | 0.452883 |
| Thermal correction to Enthalpy | 0.453828 |
| Thermal correction to Gibbs energy | 0.3637 |
