| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | NC(=O)c4cn([C@@H](CO)CCn2ccc3ccc(OCCCc1ccc(Cl)cc1)cc23)cn4 |
| Molar mass | 466.17717 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.87222 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.525879 |
| InChI | InChI=1/C25H27ClN4O3/c26-20-6-3-18(4-7-20)2-1-13-33-22-8-5-19-9-11-29(24(19)14-22)12-10-21(16-31)30-15-23(25(27)32)28-17-30/h3-9,11,14-15,17,21,31H,1-2,10,12-13,16H2,(H2,27,32)/t21-/m1/s1/f/h27H2 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1863.777403 |
| Input SMILES | OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(OCCCc1ccc(cc1)Cl)cc2 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C25H27ClN4O3/c26-20-6-3-18(4-7-20)2-1-13-33-22-8-5-19-9-11-29(24(19)14-22)12-10-21(16-31)30-15-23(25(27)32)28-17-30/h3-9,11,14-15,17,21,31H,1-2,10,12-13,16H2,(H2,27,32)/t21-/m1/s1 |
| Total Energy | -1863.74808 |
| Entropy | 3.318732D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1863.747136 |
| Standard InChI Key | InChIKey=FAIYGIXXKACNGL-OAQYLSRUSA-N |
| Final Isomeric SMILES | NC(=O)c1cn(cn1)[C@@H](CO)CCN2C=C[C]3[CH][CH][C]([CH][C]23)OCCC[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | OC[C@H]([N]1[CH]=[N][C](=C1)C(=O)N)CCN1C=[CH][C]2[C]1[CH][C]([CH][CH]2)OCCC[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -1863.846084 |
| Thermal correction to Energy | 0.555202 |
| Thermal correction to Enthalpy | 0.556146 |
| Thermal correction to Gibbs energy | 0.457199 |
