| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1COc2ccc(cc2OC)[C@@H]3C4=C(CC(CC4=O)(C)C)Nc5n3ncn5 |
| Molar mass | 444.21614 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61426 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.54193 |
| InChI | InChI=1/C26H28N4O3/c1-16-7-5-6-8-18(16)14-33-21-10-9-17(11-22(21)32-4)24-23-19(12-26(2,3)13-20(23)31)29-25-27-15-28-30(24)25/h5-11,15,24H,12-14H2,1-4H3,(H,27,28,29)/t24-/m1/s1/f/h29H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1442.707323 |
| Input SMILES | COc1cc(ccc1OCc1ccccc1C)[C@@H]1C2=C(Nc3n1ncn3)CC(CC2=O)(C)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C26H28N4O3/c1-16-7-5-6-8-18(16)14-33-21-10-9-17(11-22(21)32-4)24-23-19(12-26(2,3)13-20(23)31)29-25-27-15-28-30(24)25/h5-11,15,24H,12-14H2,1-4H3,(H,27,28,29)/t24-/m1/s1 |
| Total Energy | -1442.679519 |
| Entropy | 3.030790D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1442.678575 |
| Standard InChI Key | InChIKey=MUFIBYWGKSLGNR-XMMPIXPASA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OC[C]2[CH][CH][CH][CH][C]2C)[C@H]3N4N=C[N][C]4NC5=C3C(=O)CC(C)(C)C5 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC[C]1[CH][CH][CH][CH][C]1C)[C@@H]1C2=C(N[C]3[N]1N=[CH][N]3)CC(CC2=O)(C)C |
| Gibbs energy | -1442.768938 |
| Thermal correction to Energy | 0.569733 |
| Thermal correction to Enthalpy | 0.570677 |
| Thermal correction to Gibbs energy | 0.480315 |
