| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc([nH+]1)N[C@@H](c2cccc(c2)F)c3c4c(sc3NC(=O)c5ccco5)CCCC4 |
| Molar mass | 462.16515 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.92718 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.503714 |
| InChI | InChI=1/C26H25FN3O2S/c1-16-7-4-13-22(28-16)29-24(17-8-5-9-18(27)15-17)23-19-10-2-3-12-21(19)33-26(23)30-25(31)20-11-6-14-32-20/h4-9,11,13-15,24,28-29H,2-3,10,12H2,1H3,(H,30,31)/t24-/m0/s1/f/h30H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1808.482081 |
| Input SMILES | Fc1cccc(c1)[C@@H](c1c(sc2c1CCCC2)NC(=O)c1ccco1)Nc1cccc([nH+]1)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C26H25FN3O2S/c1-16-7-4-13-22(28-16)29-24(17-8-5-9-18(27)15-17)23-19-10-2-3-12-21(19)33-26(23)30-25(31)20-11-6-14-32-20/h4-9,11,13-15,24,28-29H,2-3,10,12H2,1H3,(H,30,31)/t24-/m0/s1 |
| Total Energy | -1808.455039 |
| Entropy | 2.997183D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1808.454095 |
| Standard InChI Key | InChIKey=NLXCORXMZZGINU-DEOSSOPVSA-N |
| Final Isomeric SMILES | CC1=C[CH][CH][C](N[C@@H]([C]2[CH][CH][CH][C](F)[CH]2)c3c(NC(=O)c4occc4)sc5CCCCc35)N1 |
| SMILES | O=C(C1=[CH][CH]=CO1)NC1=[C]([C]2=C(S1)CCCC2)[C@H]([C]1[CH][CH][CH][C]([CH]1)F)[NH][C]1[CH][CH][CH]=C(N1)C |
| Gibbs energy | -1808.543456 |
| Thermal correction to Energy | 0.530756 |
| Thermal correction to Enthalpy | 0.5317 |
| Thermal correction to Gibbs energy | 0.442339 |
