| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1Nc2ccc(cc2C(=O)N1c3cccc(c3)C(=O)NCCc4c[nH]c[nH+]4)OCC(=C)C |
| Molar mass | 446.21921 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.20608 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.543529 |
| InChI | InChI=1/C25H28N5O3/c1-16(2)14-33-21-7-8-23-22(12-21)25(32)30(17(3)29-23)20-6-4-5-18(11-20)24(31)27-10-9-19-13-26-15-28-19/h4-8,11-13,15,17,26,28-29H,1,9-10,14H2,2-3H3,(H,27,31)/t17-/m1/s1/f/h27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1459.138918 |
| Input SMILES | CC(=C)COc1ccc2c(c1)C(=O)N([C@@H](N2)C)c1cccc(c1)C(=O)NCCc1c[nH]c[nH+]1 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C25H28N5O3/c1-16(2)14-33-21-7-8-23-22(12-21)25(32)30(17(3)29-23)20-6-4-5-18(11-20)24(31)27-10-9-19-13-26-15-28-19/h4-8,11-13,15,17,26,28-29H,1,9-10,14H2,2-3H3,(H,27,31)/t17-/m1/s1 |
| Total Energy | -1459.110534 |
| Entropy | 3.145296D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1459.10959 |
| Standard InChI Key | InChIKey=JCWGPQYRQQTGJT-QGZVFWFLSA-N |
| Final Isomeric SMILES | C[C@@H]1N[C]2[CH][CH][C]([CH][C]2C(=O)N1[C]3[CH][CH][CH][C]([CH]3)[C]([O])NCCC4=CN[CH]N4)OCC(C)=C |
| SMILES | CC(=C)CO[C]1[CH][CH][C]2[C]([CH]1)C(=O)N([C@@H](N2)C)[C]1[CH][CH][CH][C]([CH]1)[C]([O])NCCC1=C[NH][CH][NH]1 |
| Gibbs energy | -1459.203367 |
| Thermal correction to Energy | 0.571912 |
| Thermal correction to Enthalpy | 0.572856 |
| Thermal correction to Gibbs energy | 0.479079 |
