| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(nc(n1)n2c(c(c(n2)C)CC(=O)Nc3ccccc3NC45CC6CC(C4)CC(C6)C5)C)C |
| Molar mass | 484.29506 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24338 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.662449 |
| InChI | InChI=1/C29H36N6O/c1-17-9-18(2)31-28(30-17)35-20(4)24(19(3)34-35)13-27(36)32-25-7-5-6-8-26(25)33-29-14-21-10-22(15-29)12-23(11-21)16-29/h5-9,21-23,33H,10-16H2,1-4H3,(H,32,36)/t21-,22+,23-,29-/f/h32H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1520.091726 |
| Input SMILES | O=C(Cc1c(C)nn(c1C)c1nc(C)cc(n1)C)Nc1ccccc1NC12CC3CC(C2)CC(C1)C3 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C29H36N6O/c1-17-9-18(2)31-28(30-17)35-20(4)24(19(3)34-35)13-27(36)32-25-7-5-6-8-26(25)33-29-14-21-10-22(15-29)12-23(11-21)16-29/h5-9,21-23,33H,10-16H2,1-4H3,(H,32,36)/t21-,22+,23-,29- |
| Total Energy | -1520.061488 |
| Entropy | 3.288076D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1520.060544 |
| Standard InChI Key | InChIKey=NWQYMMWEQFAQBG-SJNZTUBNSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[N][C]([N]1)N2[N][C](C)C(=C2C)CC(=O)N[C]3[CH][CH][CH][CH][C]3NC45CC6CC(CC(C6)C4)C5 |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C[C]1[C]([N][N](C=1C)[C]1[N][C]([CH][C]([N]1)C)C)C |
| Gibbs energy | -1520.158578 |
| Thermal correction to Energy | 0.692687 |
| Thermal correction to Enthalpy | 0.693631 |
| Thermal correction to Gibbs energy | 0.595597 |
