| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2n1cc(n2)CNC(=O)C[NH+]3Cc4ccccc4O[C@@H](C3)c5ccccc5F |
| Molar mass | 445.20398 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40473 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.522877 |
| InChI | InChI=1/C26H26FN4O2/c1-18-7-6-12-25-29-20(15-31(18)25)13-28-26(32)17-30-14-19-8-2-5-11-23(19)33-24(16-30)21-9-3-4-10-22(21)27/h2-12,15,24,30H,13-14,16-17H2,1H3,(H,28,32)/t24-/m0/s1/f/h28H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1465.981771 |
| Input SMILES | O=C(C[NH+]1Cc2ccccc2O[C@@H](C1)c1ccccc1F)NCc1nc2n(c1)c(C)ccc2 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C26H26FN4O2/c1-18-7-6-12-25-29-20(15-31(18)25)13-28-26(32)17-30-14-19-8-2-5-11-23(19)33-24(16-30)21-9-3-4-10-22(21)27/h2-12,15,24,30H,13-14,16-17H2,1H3,(H,28,32)/t24-/m0/s1 |
| Total Energy | -1465.955895 |
| Entropy | 2.944726D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1465.954951 |
| Standard InChI Key | InChIKey=BLFYNOBKTDXNBQ-DEOSSOPVSA-N |
| Final Isomeric SMILES | CC1=CC=C[C]2[N]C(=CN12)CNC(=O)C[NH]3C[C]4[CH][CH][CH][CH][C]4O[C@@H](C3)[C]5[CH][CH][CH][CH][C]5F |
| SMILES | O=[C]([NH]C[C]1=CN2[C]([N]1)[CH]=[CH][CH]=C2C)C[NH]1C[C]2[CH][CH][CH][CH][C]2O[C@@H](C1)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1466.042748 |
| Thermal correction to Energy | 0.548753 |
| Thermal correction to Enthalpy | 0.549698 |
| Thermal correction to Gibbs energy | 0.4619 |
