| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c(c(c(n2)C)NC(=O)C[NH+]3CCCCC[C@H]3c4ccc(cc4)OC)C |
| Molar mass | 447.276 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.82433 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.63093 |
| InChI | InChI=1/C27H35N4O2/c1-19-9-13-23(14-10-19)31-21(3)27(20(2)29-31)28-26(32)18-30-17-7-5-6-8-25(30)22-11-15-24(33-4)16-12-22/h9-16,25,30H,5-8,17-18H2,1-4H3,(H,28,32)/t25-/m0/s1/f/h28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1409.505925 |
| Input SMILES | COc1ccc(cc1)[C@@H]1CCCCC[NH+]1CC(=O)Nc1c(C)nn(c1C)c1ccc(cc1)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 445 |
| Standard InChI | InChI=1S/C27H35N4O2/c1-19-9-13-23(14-10-19)31-21(3)27(20(2)29-31)28-26(32)18-30-17-7-5-6-8-25(30)22-11-15-24(33-4)16-12-22/h9-16,25,30H,5-8,17-18H2,1-4H3,(H,28,32)/t25-/m0/s1 |
| Total Energy | -1409.475466 |
| Entropy | 3.301057D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1409.474522 |
| Standard InChI Key | InChIKey=WDBDSOKZQSDHNS-VWLOTQADSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2CCCCC[NH]2CC(=O)N[C]3[C](C)[N]N([C]4[CH][CH][C](C)[CH][CH]4)[C]3C |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1CCCCC[NH]1CC(=O)N[C]1[C]([N][N@@]([C]1C)[C]1[CH][CH][C]([CH][CH]1)C)C |
| Gibbs energy | -1409.572943 |
| Thermal correction to Energy | 0.661389 |
| Thermal correction to Enthalpy | 0.662334 |
| Thermal correction to Gibbs energy | 0.563912 |
