| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)[C@@H]2c3c(noc3NC4=C2C(=O)C[C@H](C4)c5ccc(cc5)C)C |
| Molar mass | 430.18926 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63113 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.509025 |
| InChI | InChI=1/C26H26N2O4/c1-4-31-22-13-17(9-10-20(22)29)24-23-15(3)28-32-26(23)27-19-11-18(12-21(30)25(19)24)16-7-5-14(2)6-8-16/h5-10,13,18,24,27,29H,4,11-12H2,1-3H3/t18-,24+/m0/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1407.514849 |
| Input SMILES | CCOc1cc(ccc1O)[C@H]1C2=C(C[C@@H](CC2=O)c2ccc(cc2)C)Nc2c1c(C)no2 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C26H26N2O4/c1-4-31-22-13-17(9-10-20(22)29)24-23-15(3)28-32-26(23)27-19-11-18(12-21(30)25(19)24)16-7-5-14(2)6-8-16/h5-10,13,18,24,27,29H,4,11-12H2,1-3H3/t18-,24+/m0/s1 |
| Total Energy | -1407.487439 |
| Entropy | 3.017206D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1407.486495 |
| Standard InChI Key | InChIKey=WKJATXFHLWKZEH-MHECFPHRSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]2C3=C(C[C@@H](CC3=O)[C]4[CH][CH][C](C)[CH][CH]4)Nc5onc(C)c25 |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]1C2=C(NC3=[C]1[C](=NO3)C)C[C@@H](CC2=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1407.576453 |
| Thermal correction to Energy | 0.536435 |
| Thermal correction to Enthalpy | 0.537379 |
| Thermal correction to Gibbs energy | 0.447421 |
