| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](CNC(=O)C2=CC3=c4ccccc4=[NH+][C@@H]3C(=N2)c5ccc(cc5)F)O |
| Molar mass | 426.16178 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.89585 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.450326 |
| InChI | InChI=1/C26H21FN3O2/c27-18-12-10-17(11-13-18)24-25-20(19-8-4-5-9-21(19)29-25)14-22(30-24)26(32)28-15-23(31)16-6-2-1-3-7-16/h1-14,23,25,29,31H,15H2,(H,28,32)/t23-,25+/m1/s1/f/h28H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1408.655891 |
| Input SMILES | Fc1ccc(cc1)C1=NC(=CC2=c3c(=[NH+][C@H]12)cccc3)C(=O)NC[C@H](c1ccccc1)O |
| Number of orbitals | 522 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C26H21FN3O2/c27-18-12-10-17(11-13-18)24-25-20(19-8-4-5-9-21(19)29-25)14-22(30-24)26(32)28-15-23(31)16-6-2-1-3-7-16/h1-14,23,25,29,31H,15H2,(H,28,32)/t23-,25+/m1/s1 |
| Total Energy | -1408.63121 |
| Entropy | 2.840651D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1408.630265 |
| Standard InChI Key | InChIKey=XQLIZFCIBUFLEC-NOZRDPDXSA-N |
| Final Isomeric SMILES | O[C@H](CNC(=O)[C]1[CH][C]2[C]3C=C[CH][CH][C]3N[C@@H]2C(=N1)[C]4[CH][CH][C](F)[CH][CH]4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)C1=N[C]([CH][C]2[C]3[C]([CH][CH][CH]=[CH]3)N[C@H]12)[C]([NH]C[C@H]([C]1[CH][CH][CH][CH][CH]1)O)=O |
| Gibbs energy | -1408.714959 |
| Thermal correction to Energy | 0.475007 |
| Thermal correction to Enthalpy | 0.475951 |
| Thermal correction to Gibbs energy | 0.391258 |
