| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C[C@H]([C@@H](C[C@H]1CC(=O)N2CCN(CC2)c3cccc[nH+]3)C(C)C)CNC(=O)NC(C)C |
| Molar mass | 456.33385 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.8722 |
| Number of basis functions | 579 |
| Zero Point Vibrational Energy | 0.716805 |
| InChI | InChI=1/C26H42N5O2/c1-18(2)23-15-21(20(5)14-22(23)17-28-26(33)29-19(3)4)16-25(32)31-12-10-30(11-13-31)24-8-6-7-9-27-24/h6-9,14,18-19,21-23,27H,10-13,15-17H2,1-5H3,(H2,28,29,33)/t21-,22-,23-/m0/s1/f/h28-29H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1430.129557 |
| Input SMILES | CC(NC(=O)NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N1CCN(CC1)c1cccc[nH+]1)C |
| Number of orbitals | 579 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C26H42N5O2/c1-18(2)23-15-21(20(5)14-22(23)17-28-26(33)29-19(3)4)16-25(32)31-12-10-30(11-13-31)24-8-6-7-9-27-24/h6-9,14,18-19,21-23,27H,10-13,15-17H2,1-5H3,(H2,28,29,33)/t21-,22-,23-/m0/s1 |
| Total Energy | -1430.096783 |
| Entropy | 3.500587D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1430.095839 |
| Standard InChI Key | InChIKey=FYAQGYCXIYMBEL-VABKMULXSA-N |
| Final Isomeric SMILES | CC(C)NC(=O)NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N2CCN(CC2)[C]3NC=CC=C3 |
| SMILES | CC([C@@H]1C[C@@H](CC(=O)N2CC[N@@]([C]3[CH]=[CH][CH]=CN3)CC2)C(=C[C@H]1CNC(=O)NC(C)C)C)C |
| Gibbs energy | -1430.200209 |
| Thermal correction to Energy | 0.749579 |
| Thermal correction to Enthalpy | 0.750523 |
| Thermal correction to Gibbs energy | 0.646153 |
