| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)Nc4nc3ccc(Oc2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cn2)cc3[nH]4 |
| Molar mass | 504.11692 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.90787 |
| Number of basis functions | 572 |
| Zero Point Vibrational Energy | 0.403084 |
| InChI | InChI=1/C22H16F4N6O4/c1-35-21(34)32-19-29-15-6-4-13(9-17(15)30-19)36-18-7-3-12(10-27-18)28-20(33)31-16-8-11(22(24,25)26)2-5-14(16)23/h2-10H,1H3,(H2,28,31,33)(H2,29,30,32,34)/f/h28,30-32H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1866.009871 |
| Input SMILES | COC(=O)Nc1nc2c([nH]1)cc(cc2)Oc1ccc(cn1)NC(=O)Nc1cc(ccc1F)C(F)(F)F |
| Number of orbitals | 572 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C22H16F4N6O4/c1-35-21(34)32-19-29-15-6-4-13(9-17(15)30-19)36-18-7-3-12(10-27-18)28-20(33)31-16-8-11(22(24,25)26)2-5-14(16)23/h2-10H,1H3,(H2,28,31,33)(H2,29,30,32,34) |
| Total Energy | -1865.980606 |
| Entropy | 3.347644D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1865.979662 |
| Standard InChI Key | InChIKey=VSMMGESTZLCGTL-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)NC1=N[C]2[CH][CH][C]([CH][C]2N1)O[C]3[CH][CH][C]([CH][N]3)NC(=O)N[C]4[CH][C]([CH][CH][C]4F)C(F)(F)F |
| SMILES | COC(=O)NC1=[N][C]2[C]([CH][C]([CH][CH]2)O[C]2[CH][CH][C]([CH][N]2)NC(=O)N[C]2[CH][C]([CH][CH][C]2F)C(F)(F)F)N1 |
| Gibbs energy | -1866.079472 |
| Thermal correction to Energy | 0.432349 |
| Thermal correction to Enthalpy | 0.433293 |
| Thermal correction to Gibbs energy | 0.333484 |
