| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)Cn2c3c(c(nc(n3)C4CCN(CC4)C(=O)c5ccc6c(c5)OCCO6)O)nn2)F |
| Molar mass | 490.17648 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24746 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.501839 |
| InChI | InChI=1/C25H23FN6O4/c26-18-4-2-1-3-17(18)14-32-23-21(29-30-32)24(33)28-22(27-23)15-7-9-31(10-8-15)25(34)16-5-6-19-20(13-16)36-12-11-35-19/h1-6,13,15H,7-12,14H2,(H,27,28,33)/f/h33H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1685.166212 |
| Input SMILES | O=C(c1ccc2c(c1)OCCO2)N1CCC(CC1)c1nc(O)c2c(n1)n(nn2)Cc1ccccc1F |
| Number of orbitals | 586 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C25H23FN6O4/c26-18-4-2-1-3-17(18)14-32-23-21(29-30-32)24(33)28-22(27-23)15-7-9-31(10-8-15)25(34)16-5-6-19-20(13-16)36-12-11-35-19/h1-6,13,15H,7-12,14H2,(H,27,28,33) |
| Total Energy | -1685.139211 |
| Entropy | 3.076036D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1685.138267 |
| Standard InChI Key | InChIKey=CLXRASPOFCPMRM-UHFFFAOYSA-N |
| Final Isomeric SMILES | O[C]1[N][C]([N][C]2[C]1N=NN2C[C]3[CH][CH][CH][CH][C]3F)C4CCN(CC4)C(=O)[C]5[CH][CH][C]6OCCO[C]6[CH]5 |
| SMILES | O=C([C]1[CH][CH][C]2[C]([CH]1)OCCO2)N1CC[C@H](CC1)[C]1[N][C]([C]2[C]([N]1)N(N=N2)C[C]1[CH][CH][CH][CH][C]1F)O |
| Gibbs energy | -1685.229979 |
| Thermal correction to Energy | 0.528839 |
| Thermal correction to Enthalpy | 0.529784 |
| Thermal correction to Gibbs energy | 0.438072 |
