| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1nc(c2cnn(c2n1)c3ccc(cc3)F)NC4CCC(CC4)NC(=O)C5CCC5 |
| Molar mass | 436.23869 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.31277 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.549305 |
| InChI | InChI=1/C24H29FN6O/c1-2-21-29-22(20-14-26-31(23(20)30-21)19-12-6-16(25)7-13-19)27-17-8-10-18(11-9-17)28-24(32)15-4-3-5-15/h6-7,12-15,17-18H,2-5,8-11H2,1H3,(H,28,32)(H,27,29,30)/t17-,18-/f/h27-28H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1426.190248 |
| Input SMILES | CCc1nc(NC2CCC(CC2)NC(=O)C2CCC2)c2c(n1)n(nc2)c1ccc(cc1)F |
| Number of orbitals | 538 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C24H29FN6O/c1-2-21-29-22(20-14-26-31(23(20)30-21)19-12-6-16(25)7-13-19)27-17-8-10-18(11-9-17)28-24(32)15-4-3-5-15/h6-7,12-15,17-18H,2-5,8-11H2,1H3,(H,28,32)(H,27,29,30)/t17-,18- |
| Total Energy | -1426.162946 |
| Entropy | 3.102298D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1426.162002 |
| Standard InChI Key | InChIKey=MEKJJGMFANBSCN-IYARVYRRSA-N |
| Final Isomeric SMILES | CC[C]1[N][C](N[C@@H]2CC[C@H](CC2)NC(=O)C3CCC3)[C]4C=NN([C]5[CH][CH][C](F)[CH][CH]5)[C]4[N]1 |
| SMILES | CC[C]1[N][C]([C]2[C]([N]1)[N@]([N]=[CH]2)[C]1[CH][CH][C]([CH][CH]1)F)N[C@@H]1CC[C@H](CC1)NC(=O)C1CCC1 |
| Gibbs energy | -1426.254497 |
| Thermal correction to Energy | 0.576607 |
| Thermal correction to Enthalpy | 0.577551 |
| Thermal correction to Gibbs energy | 0.485057 |
