| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c2c(cc(cc2nc1C3CCC3)NC(=O)COC)C(=O)NCc4c[nH]nc4c5ccc(cc5)F |
| Molar mass | 490.21287 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.68392 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.546282 |
| InChI | InChI=1/C26H27FN6O3/c1-33-24-20(26(35)28-12-17-13-29-32-23(17)15-6-8-18(27)9-7-15)10-19(30-22(34)14-36-2)11-21(24)31-25(33)16-4-3-5-16/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,28,35)(H,29,32)(H,30,34)/f/h28-30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1650.447039 |
| Input SMILES | COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1c[nH]nc1c1ccc(cc1)F)C)C1CCC1 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C26H27FN6O3/c1-33-24-20(26(35)28-12-17-13-29-32-23(17)15-6-8-18(27)9-7-15)10-19(30-22(34)14-36-2)11-21(24)31-25(33)16-4-3-5-16/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,28,35)(H,29,32)(H,30,34) |
| Total Energy | -1650.41568 |
| Entropy | 3.447795D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1650.414736 |
| Standard InChI Key | InChIKey=CPGSBSGLZCXVEH-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCC(=O)N[C]1[CH][C]2N=C(C3CCC3)N(C)[C]2[C]([CH]1)C(=O)NC[C]4[CH]N[N][C]4[C]5[CH][CH][C](F)[CH][CH]5 |
| SMILES | COCC(=O)N[C]1[CH][C]([C]2[C]([CH]1)[N]=C(N2C)C1CCC1)C(=O)NC[C]1[CH][NH][N][C]1[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1650.517532 |
| Thermal correction to Energy | 0.577641 |
| Thermal correction to Enthalpy | 0.578585 |
| Thermal correction to Gibbs energy | 0.475789 |
