| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)N/C(=N/C(=O)c2cc(c(c(c2)OC)OC)OC)/NCc3c(nn(c3C)C)C)OC |
| Molar mass | 495.24817 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89372 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.612967 |
| InChI | InChI=1/C26H39N5O5/c1-15-9-10-21(33-5)20(11-15)28-26(27-14-19-16(2)30-31(4)17(19)3)29-25(32)18-12-22(34-6)24(36-8)23(13-18)35-7/h9-13,16-17,19,26-28,30H,14H2,1-8H3,(H,29,32)/t16-,17-,19-,26+/m1/s1/f/h29H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1649.682525 |
| Input SMILES | COc1ccc(cc1N/C(=N/C(=O)c1cc(OC)c(c(c1)OC)OC)/NCc1c(C)nn(c1C)C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C26H39N5O5/c1-15-9-10-21(33-5)20(11-15)28-26(27-14-19-16(2)30-31(4)17(19)3)29-25(32)18-12-22(34-6)24(36-8)23(13-18)35-7/h9-13,16-17,19,26-28,30H,14H2,1-8H3,(H,29,32)/t16-,17-,19-,26+/m1/s1 |
| Total Energy | -1649.646182 |
| Entropy | 3.807345D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1649.645238 |
| Standard InChI Key | InChIKey=RJIYMYZOEAIADG-MGVFRVJLSA-N |
| Final Isomeric SMILES | COc1ccc(C)cc1N[C@H](NC[C@@H]2[C@@H](C)NN(C)[C@@H]2C)NC(=O)c3cc(OC)c(OC)c(OC)c3 |
| SMILES | COc1ccc(cc1N[C@@H](NC(=O)c1cc(OC)c(c(c1)OC)OC)NC[C@@H]1[C@@H](C)NN([C@@H]1C)C)C |
| Gibbs energy | -1649.758754 |
| Thermal correction to Energy | 0.649309 |
| Thermal correction to Enthalpy | 0.650253 |
| Thermal correction to Gibbs energy | 0.536737 |
