| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1Cn2cnc3c(c2=O)cnn3CCNC(=O)[C@@H]4CC(=O)N(C4)c5ccc(cc5)Cl)F |
| Molar mass | 508.14259 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.39005 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.484756 |
| InChI | InChI=1/C25H22ClFN6O3/c26-18-3-7-20(8-4-18)32-14-17(11-22(32)34)24(35)28-9-10-33-23-21(12-30-33)25(36)31(15-29-23)13-16-1-5-19(27)6-2-16/h1-8,12,15,17H,9-11,13-14H2,(H,28,35)/t17-/m1/s1/f/h28H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2069.290123 |
| Input SMILES | Fc1ccc(cc1)Cn1cnc2c(c1=O)cnn2CCNC(=O)[C@H]1CN(C(=O)C1)c1ccc(cc1)Cl |
| Number of orbitals | 588 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C25H22ClFN6O3/c26-18-3-7-20(8-4-18)32-14-17(11-22(32)34)24(35)28-9-10-33-23-21(12-30-33)25(36)31(15-29-23)13-16-1-5-19(27)6-2-16/h1-8,12,15,17H,9-11,13-14H2,(H,28,35)/t17-/m1/s1 |
| Total Energy | -2069.261369 |
| Entropy | 3.307463D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2069.260425 |
| Standard InChI Key | InChIKey=ZXUWAGYKRXTOGN-QGZVFWFLSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)CN2C=N[C]3[C]([CH][N]N3CCNC(=O)[C@H]4CN([C]5[CH][CH][C](Cl)[CH][CH]5)C(=O)C4)C2=O |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)CN1C=[N][C]2[C]([CH][N][N]2CCNC(=O)[C@H]2CN(C(=O)C2)[C]2[CH][CH][C]([CH][CH]2)Cl)C1=O |
| Gibbs energy | -2069.359037 |
| Thermal correction to Energy | 0.51351 |
| Thermal correction to Enthalpy | 0.514454 |
| Thermal correction to Gibbs energy | 0.415842 |
