| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@H](c1nnc2n1CCN(CC2)C(=O)c3cccnc3OC)NC(=O)[C@@H]4CCOC4 |
| Molar mass | 442.23285 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.03251 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.562867 |
| InChI | InChI=1/C22H30N6O4/c1-14(2)18(24-20(29)15-7-12-32-13-15)19-26-25-17-6-9-27(10-11-28(17)19)22(30)16-5-4-8-23-21(16)31-3/h4-5,8,14-15,18H,6-7,9-13H2,1-3H3,(H,24,29)/t15-,18-/m1/s1/f/h24H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1476.160708 |
| Input SMILES | COc1ncccc1C(=O)N1CCc2n(CC1)c(nn2)[C@@H](C(C)C)NC(=O)[C@H]1COCC1 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C22H30N6O4/c1-14(2)18(24-20(29)15-7-12-32-13-15)19-26-25-17-6-9-27(10-11-28(17)19)22(30)16-5-4-8-23-21(16)31-3/h4-5,8,14-15,18H,6-7,9-13H2,1-3H3,(H,24,29)/t15-,18-/m1/s1 |
| Total Energy | -1476.132173 |
| Entropy | 3.087741D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1476.131229 |
| Standard InChI Key | InChIKey=FIODKAYXKYATGW-CRAIPNDOSA-N |
| Final Isomeric SMILES | CO[C]1[N][CH][CH][CH][C]1C(=O)N2CCN3[C]([N]N=C3CC2)[C@H](NC(=O)[C@@H]4CCOC4)C(C)C |
| SMILES | CO[C]1[N][CH][CH][CH][C]1C(=O)N1CCN2C(=[N][N][C]2[C@@H](C(C)C)NC(=O)[C@H]2COCC2)CC1 |
| Gibbs energy | -1476.22329 |
| Thermal correction to Energy | 0.591402 |
| Thermal correction to Enthalpy | 0.592346 |
| Thermal correction to Gibbs energy | 0.500285 |
