| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1cc(cn1)c2cc(nc(n2)N)NC[C@H](c3ccc(cc3)F)[NH+]4CCCC4 |
| Molar mass | 396.2312 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22187 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.510193 |
| InChI | InChI=1/C21H27FN7/c1-2-29-14-16(12-25-29)18-11-20(27-21(23)26-18)24-13-19(28-9-3-4-10-28)15-5-7-17(22)8-6-15/h5-8,11-12,14,19,28H,2-4,9-10,13H2,1H3,(H3,23,24,26,27)/t19-/m1/s1/f/h24H,23H2 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1290.834031 |
| Input SMILES | CCn1ncc(c1)c1cc(NC[C@@H]([NH+]2CCCC2)c2ccc(cc2)F)nc(n1)N |
| Number of orbitals | 489 |
| Number of virtual orbitals | 384 |
| Standard InChI | InChI=1S/C21H27FN7/c1-2-29-14-16(12-25-29)18-11-20(27-21(23)26-18)24-13-19(28-9-3-4-10-28)15-5-7-17(22)8-6-15/h5-8,11-12,14,19,28H,2-4,9-10,13H2,1H3,(H3,23,24,26,27)/t19-/m1/s1 |
| Total Energy | -1290.808636 |
| Entropy | 2.929096D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1290.807692 |
| Standard InChI Key | InChIKey=UZLRXGHQLDHEHZ-LJQANCHMSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]([CH]1)NC(=O)CS[C]2[N]N[C]([N]2)N\N=C\[C]3[CH][CH][C](Br)[CH][CH]3 |
| SMILES | CC[N]1[N][CH][C]([CH]1)[C]1[CH][C]([N][C]([N]1)N)NC[C@H]([C]1[CH][CH][C]([CH][CH]1)F)[NH]1CCCC1 |
| Gibbs energy | -1290.895023 |
| Thermal correction to Energy | 0.535588 |
| Thermal correction to Enthalpy | 0.536532 |
| Thermal correction to Gibbs energy | 0.449201 |
