| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(n(n1)CCC#N)NC(=O)N[C@H](C)c2ccc(cc2)NC(=O)NC3CC3 |
| Molar mass | 395.20697 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.99523 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.476803 |
| InChI | InChI=1/C20H25N7O2/c1-13-12-18(27(26-13)11-3-10-21)25-19(28)22-14(2)15-4-6-16(7-5-15)23-20(29)24-17-8-9-17/h4-7,12,14,17H,3,8-9,11H2,1-2H3,(H2,22,25,28)(H2,23,24,29)/t14-/m1/s1/f/h22-25H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1302.318163 |
| Input SMILES | N#CCCn1nc(cc1NC(=O)N[C@@H](c1ccc(cc1)NC(=O)NC1CC1)C)C |
| Number of orbitals | 485 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C20H25N7O2/c1-13-12-18(27(26-13)11-3-10-21)25-19(28)22-14(2)15-4-6-16(7-5-15)23-20(29)24-17-8-9-17/h4-7,12,14,17H,3,8-9,11H2,1-2H3,(H2,22,25,28)(H2,23,24,29)/t14-/m1/s1 |
| Total Energy | -1302.290416 |
| Entropy | 3.162804D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1302.289471 |
| Standard InChI Key | InChIKey=JRILQMQGCKPKKY-CQSZACIVSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](NC(=O)N[C@H](C)[C]2[CH][CH][C]([CH][CH]2)NC(=O)NC3CC3)N(CCC#N)[N]1 |
| SMILES | C[C@H]([C]1[CH][CH][C]([CH][CH]1)NC(=O)NC1CC1)NC(=O)N[C]1[CH][C]([N]N1CCC#N)C |
| Gibbs energy | -1302.38377 |
| Thermal correction to Energy | 0.504551 |
| Thermal correction to Enthalpy | 0.505495 |
| Thermal correction to Gibbs energy | 0.411196 |
