| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)NC(=O)Cn2c(=O)cc(nc2Nc3cc(cc(c3)C)C)C)C |
| Molar mass | 390.20558 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.29018 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.48897 |
| InChI | InChI=1/C23H26N4O2/c1-14-6-7-17(4)20(11-14)26-21(28)13-27-22(29)12-18(5)24-23(27)25-19-9-15(2)8-16(3)10-19/h6-12H,13H2,1-5H3,(H,24,25)(H,26,28)/f/h25-26H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1253.222168 |
| Input SMILES | Cc1cc(C)cc(c1)Nc1nc(C)cc(=O)n1CC(=O)Nc1cc(C)ccc1C |
| Number of orbitals | 487 |
| Number of virtual orbitals | 383 |
| Standard InChI | InChI=1S/C23H26N4O2/c1-14-6-7-17(4)20(11-14)26-21(28)13-27-22(29)12-18(5)24-23(27)25-19-9-15(2)8-16(3)10-19/h6-12H,13H2,1-5H3,(H,24,25)(H,26,28) |
| Total Energy | -1253.195255 |
| Entropy | 3.053295D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1253.194311 |
| Standard InChI Key | InChIKey=NVUQFQFIQWKGKS-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)NC(=O)CN2[C]([N][C](C)[CH]C2=O)N[C]3[CH][C](C)[CH][C](C)[CH]3 |
| SMILES | C[C]1[CH][C]([CH][C]([CH]1)N[C]1[N][C]([CH][C](=O)N1C[C]([NH][C]1[CH][C]([CH][CH][C]1C)C)=O)C)C |
| Gibbs energy | -1253.285345 |
| Thermal correction to Energy | 0.515883 |
| Thermal correction to Enthalpy | 0.516827 |
| Thermal correction to Gibbs energy | 0.425793 |
