| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2ccc(o2)C(=O)N3C[C@@H](C4(C3)CC[NH2+]CC4)C(=O)NCCn5cccn5 |
| Molar mass | 448.23487 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.205 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.575888 |
| InChI | InChI=1/C25H30N5O3/c31-23(27-14-16-30-15-4-11-28-30)20-17-29(18-25(20)9-12-26-13-10-25)24(32)22-8-7-21(33-22)19-5-2-1-3-6-19/h1-8,11,15,20H,9-10,12-14,16-18,26H2,(H,27,31)/t20-/m1/s1/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1460.222274 |
| Input SMILES | O=C([C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(o1)c1ccccc1)NCCn1cccn1 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H30N5O3/c31-23(27-14-16-30-15-4-11-28-30)20-17-29(18-25(20)9-12-26-13-10-25)24(32)22-8-7-21(33-22)19-5-2-1-3-6-19/h1-8,11,15,20H,9-10,12-14,16-18,26H2,(H,27,31)/t20-/m1/s1 |
| Total Energy | -1460.194974 |
| Entropy | 3.145799D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1460.19403 |
| Standard InChI Key | InChIKey=HLNRYOACLVQNML-HXUWFJFHSA-N |
| Final Isomeric SMILES | O=C(NCCN1[N][CH]C=C1)[C@H]2CN(CC23CC[NH2]CC3)C(=O)c4oc(cc4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C([C@H]1CN(CC21CC[NH2]CC2)C(=O)C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][CH][CH]1)NCC[N]1[CH]=[CH][CH][N]1 |
| Gibbs energy | -1460.287822 |
| Thermal correction to Energy | 0.603188 |
| Thermal correction to Enthalpy | 0.604132 |
| Thermal correction to Gibbs energy | 0.51034 |
