| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(=O)oc2c1cccc2OCC(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCc5[nH+]ccn5C |
| Molar mass | 495.24817 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.78569 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.631571 |
| InChI | InChI=1/C26H33N5O5/c1-17-12-23(33)36-24-18(17)4-3-5-20(24)35-15-22(32)31-14-19(26(16-31)6-8-27-9-7-26)25(34)29-13-21-28-10-11-30(21)2/h3-5,10-12,19,28H,6-9,13-16,27H2,1-2H3,(H,29,34)/t19-/m0/s1/f/h29H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1649.324265 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)COc1cccc2c1oc(=O)cc2C)NCc1[nH+]ccn1C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C26H33N5O5/c1-17-12-23(33)36-24-18(17)4-3-5-20(24)35-15-22(32)31-14-19(26(16-31)6-8-27-9-7-26)25(34)29-13-21-28-10-11-30(21)2/h3-5,10-12,19,28H,6-9,13-16,27H2,1-2H3,(H,29,34)/t19-/m0/s1 |
| Total Energy | -1649.293923 |
| Entropy | 3.196042D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1649.292979 |
| Standard InChI Key | InChIKey=FMKZZNAQCMITEM-IBGZPJMESA-N |
| Final Isomeric SMILES | CN1C=CN[C]1CNC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)CO[C]4[CH][CH][CH][C]5[C]4O[C]([O])C=C5C |
| SMILES | O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)CO[C]1[CH][CH][CH][C]2[C]1O[C]([O])[CH]=C2C)NC[C]1[NH]C=C[N]1C |
| Gibbs energy | -1649.388269 |
| Thermal correction to Energy | 0.661914 |
| Thermal correction to Enthalpy | 0.662858 |
| Thermal correction to Gibbs energy | 0.567568 |
