| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n[nH]1)C)[C@@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(c(c(c4)OC)OC)OC |
| Molar mass | 500.28729 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0393 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.685873 |
| InChI | InChI=1/C26H42N5O5/c1-15(22-16(2)29-30-17(22)3)28-24(32)19-13-31(14-26(19)7-9-27-10-8-26)25(33)18-11-20(34-4)23(36-6)21(12-18)35-5/h11-12,15-17,19,22,29-30H,7-10,13-14,27H2,1-6H3,(H,28,32)/t15-,16-,17+,19+,22-/m1/s1/f/h28H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1652.349868 |
| Input SMILES | COc1c(OC)cc(cc1OC)C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@@H](c1c(C)n[nH]c1C)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C26H42N5O5/c1-15(22-16(2)29-30-17(22)3)28-24(32)19-13-31(14-26(19)7-9-27-10-8-26)25(33)18-11-20(34-4)23(36-6)21(12-18)35-5/h11-12,15-17,19,22,29-30H,7-10,13-14,27H2,1-6H3,(H,28,32)/t15-,16-,17+,19+,22-/m1/s1 |
| Total Energy | -1652.315502 |
| Entropy | 3.433741D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1652.314558 |
| Standard InChI Key | InChIKey=MJGSKNHAUPDEGL-PGRYMQIGSA-N |
| Final Isomeric SMILES | COc1cc(cc(OC)c1OC)C(=O)N2C[C@@H](C(=O)N[C@H](C)[C@H]3[C@H](C)NN[C@@H]3C)C4(CC[NH2]CC4)C2 |
| SMILES | COc1cc(cc(c1OC)OC)C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)N[C@@H]([C@H]1[C@H](C)NN[C@@H]1C)C |
| Gibbs energy | -1652.416935 |
| Thermal correction to Energy | 0.720239 |
| Thermal correction to Enthalpy | 0.721184 |
| Thermal correction to Gibbs energy | 0.618806 |
