| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)Oc2c(cccn2)C(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCCn5cccn5 |
| Molar mass | 489.26141 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05617 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.629184 |
| InChI | InChI=1/C27H33N6O3/c1-20-5-7-21(8-6-20)36-25-22(4-2-11-30-25)26(35)32-18-23(27(19-32)9-13-28-14-10-27)24(34)29-15-17-33-16-3-12-31-33/h2-8,11-12,16,23H,9-10,13-15,17-19,28H2,1H3,(H,29,34)/t23-/m0/s1/f/h29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1592.118521 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cccnc1Oc1ccc(cc1)C)NCCn1cccn1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C27H33N6O3/c1-20-5-7-21(8-6-20)36-25-22(4-2-11-30-25)26(35)32-18-23(27(19-32)9-13-28-14-10-27)24(34)29-15-17-33-16-3-12-31-33/h2-8,11-12,16,23H,9-10,13-15,17-19,28H2,1H3,(H,29,34)/t23-/m0/s1 |
| Total Energy | -1592.087753 |
| Entropy | 3.463726D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1592.086809 |
| Standard InChI Key | InChIKey=DASNJNARDGFFHO-QHCPKHFHSA-N |
| Final Isomeric SMILES | Cc1ccc(Oc2ncccc2C(=O)N3C[C@@H](C(=O)NCCn4cccn4)C5(CC[NH2]CC5)C3)cc1 |
| SMILES | O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1cccnc1Oc1ccc(cc1)C)NCCn1cccn1 |
| Gibbs energy | -1592.19008 |
| Thermal correction to Energy | 0.659951 |
| Thermal correction to Enthalpy | 0.660895 |
| Thermal correction to Gibbs energy | 0.557624 |
