| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)[C@@H]2C(=C(C(=O)N2CCC[NH+](C)C)[O-])C(=O)c3c(nc4n3cccc4C)C |
| Molar mass | 492.23727 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.69697 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.607345 |
| InChI | InChI=1/C27H37N4O5/c1-6-36-20-15-18(10-11-19(20)32)23-21(25(34)27(35)31(23)14-8-12-29(4)5)24(33)22-17(3)28-26-16(2)9-7-13-30(22)26/h7,9-11,13,15,17,21-23,26,28-29,32H,6,8,12,14H2,1-5H3/t17-,21+,22-,23+,26+/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1632.503673 |
| Input SMILES | CCOc1cc(ccc1O)[C@H]1N(CCC[NH+](C)C)C(=O)C(=C1C(=O)c1c(C)nc2n1cccc2C)[O-] |
| Number of orbitals | 604 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H37N4O5/c1-6-36-20-15-18(10-11-19(20)32)23-21(25(34)27(35)31(23)14-8-12-29(4)5)24(33)22-17(3)28-26-16(2)9-7-13-30(22)26/h7,9-11,13,15,17,21-23,26,28-29,32H,6,8,12,14H2,1-5H3/t17-,21+,22-,23+,26+/m0/s1 |
| Total Energy | -1632.470865 |
| Entropy | 3.384035D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1632.469921 |
| Standard InChI Key | InChIKey=MJEVVPPSBIDPBT-OOKAXQNESA-N |
| Final Isomeric SMILES | CCOc1cc(ccc1O)[C@@H]2[C@H](C(=O)[C@@H]3[C@H](C)N[C@@H]4N3C=CC=C4C)C(=O)C(=O)N2CCC[NH](C)C |
| SMILES | CCOc1cc(ccc1O)[C@H]1N(CCC[NH](C)C)C(=O)C(=O)[C@H]1C(=O)[C@@H]1[C@H](C)N[C@@H]2N1C=CC=C2C |
| Gibbs energy | -1632.570816 |
| Thermal correction to Energy | 0.640152 |
| Thermal correction to Enthalpy | 0.641096 |
| Thermal correction to Gibbs energy | 0.540201 |
