| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](COC)Nc1c(c(ncn1)N2CCN(CC2)C(c3ccccc3)c4ccccc4)N |
| Molar mass | 432.26376 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.3574 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.589313 |
| InChI | InChI=1/C25H32N6O/c1-19(17-32-2)29-24-22(26)25(28-18-27-24)31-15-13-30(14-16-31)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,18-19,23H,13-17,26H2,1-2H3,(H,27,28,29)/t19-/m1/s1/f/h29H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1366.290093 |
| Input SMILES | COC[C@H](Nc1ncnc(c1N)N1CCN(CC1)C(c1ccccc1)c1ccccc1)C |
| Number of orbitals | 544 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C25H32N6O/c1-19(17-32-2)29-24-22(26)25(28-18-27-24)31-15-13-30(14-16-31)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,18-19,23H,13-17,26H2,1-2H3,(H,27,28,29)/t19-/m1/s1 |
| Total Energy | -1366.262228 |
| Entropy | 3.102566D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1366.261283 |
| Standard InChI Key | InChIKey=AQROVUALTMMFFG-LJQANCHMSA-N |
| Final Isomeric SMILES | COC[C@@H](C)N[C]1[N][CH][N][C]([C]1N)N2CCN(CC2)C([C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | COC[C@H](N[C]1[N][CH][N][C]([C]1N)N1CCN(CC1)C([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1366.353786 |
| Thermal correction to Energy | 0.617178 |
| Thermal correction to Enthalpy | 0.618123 |
| Thermal correction to Gibbs energy | 0.52562 |
