| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN5CCN(c4cc(Nc1cc(C)n[nH]1)nc(Sc3ccc(NC(=O)C2CC2)cc3)n4)CC5 |
| Molar mass | 464.21068 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.6706 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.539146 |
| InChI | InChI=1/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)/f/h24-25,29H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1794.679784 |
| Input SMILES | CN1CCN(CC1)c1nc(Sc2ccc(cc2)NC(=O)C2CC2)nc(c1)Nc1[nH]nc(c1)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29) |
| Total Energy | -1794.650475 |
| Entropy | 3.284823D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1794.649531 |
| Standard InChI Key | InChIKey=GCIKSSRWRFVXBI-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](N[N]1)N[C]2[CH][C]([N][C]([N]2)S[C]3[CH][CH][C]([CH][CH]3)NC(=O)C4CC4)N5CCN(C)CC5 |
| SMILES | CN1CCN(CC1)[C]1[N][C]([N][C]([CH]1)N[C]1[CH][C]([N][NH]1)C)S[C]1[CH][CH][C]([CH][CH]1)NC(=O)C1CC1 |
| Gibbs energy | -1794.747468 |
| Thermal correction to Energy | 0.568455 |
| Thermal correction to Enthalpy | 0.569399 |
| Thermal correction to Gibbs energy | 0.471461 |
