| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)CCNc2nc(c3c(n(nc3n2)Cc4ccccc4)N)c5ccccc5OC |
| Molar mass | 480.22737 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44718 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.561988 |
| InChI | InChI=1/C28H28N6O2/c1-35-21-14-12-19(13-15-21)16-17-30-28-31-25(22-10-6-7-11-23(22)36-2)24-26(29)34(33-27(24)32-28)18-20-8-4-3-5-9-20/h3-15H,16-18,29H2,1-2H3,(H,30,32,33)/f/h30H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1552.452558 |
| Input SMILES | COc1ccc(cc1)CCNc1nc2nn(c(c2c(n1)c1ccccc1OC)N)Cc1ccccc1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C28H28N6O2/c1-35-21-14-12-19(13-15-21)16-17-30-28-31-25(22-10-6-7-11-23(22)36-2)24-26(29)34(33-27(24)32-28)18-20-8-4-3-5-9-20/h3-15H,16-18,29H2,1-2H3,(H,30,32,33) |
| Total Energy | -1552.422504 |
| Entropy | 3.305987D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1552.42156 |
| Standard InChI Key | InChIKey=IKGJOGNRGPGKBZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CCN[C]2[N][C]3[N]N(C[C]4[CH][CH][CH][CH][CH]4)[C](N)[C]3[C]([N]2)[C]5[CH][CH][CH][CH][C]5OC |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CCN[C]1[N][C]2[N][N]([C]([C]2[C]([N]1)[C]1[CH][CH][CH][CH][C]1OC)N)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1552.520128 |
| Thermal correction to Energy | 0.592042 |
| Thermal correction to Enthalpy | 0.592986 |
| Thermal correction to Gibbs energy | 0.494418 |
