| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c3nnnn3Cc4ccccc4)N5CCc6ccccc6C5 |
| Molar mass | 476.23246 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.36936 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.565902 |
| InChI | InChI=1/C29H28N6O/c1-2-20-12-13-26-24(16-20)17-25(29(36)30-26)27(34-15-14-22-10-6-7-11-23(22)19-34)28-31-32-33-35(28)18-21-8-4-3-5-9-21/h3-13,16-17,27H,2,14-15,18-19H2,1H3,(H,30,36)/t27-/m1/s1/f/h30H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1515.46083 |
| Input SMILES | CCc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c1nnnn1Cc1ccccc1)N1CCc2c(C1)cccc2 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C29H28N6O/c1-2-20-12-13-26-24(16-20)17-25(29(36)30-26)27(34-15-14-22-10-6-7-11-23(22)19-34)28-31-32-33-35(28)18-21-8-4-3-5-9-21/h3-13,16-17,27H,2,14-15,18-19H2,1H3,(H,30,36)/t27-/m1/s1 |
| Total Energy | -1515.432901 |
| Entropy | 3.105719D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1515.431957 |
| Standard InChI Key | InChIKey=BLGPSRQGTLGNOB-HHHXNRCGSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]2NC(=O)C(=C[C]2[CH]1)[C@H]([C]3[N][N][N]N3C[C]4[CH][CH][CH][CH][CH]4)N5CC[C]6[CH][CH][CH][CH][C]6C5 |
| SMILES | CC[C]1[CH][CH][C]2[C]([CH]1)C=C(C(=O)N2)[C@H]([C]1[N][N][N][N]1C[C]1[CH][CH][CH][CH][CH]1)N1CC[C]2[C]([CH][CH][CH][CH]2)C1 |
| Gibbs energy | -1515.524554 |
| Thermal correction to Energy | 0.593831 |
| Thermal correction to Enthalpy | 0.594775 |
| Thermal correction to Gibbs energy | 0.502178 |
