| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C(=c2cc(ccc2=[NH+]1)OC)CCN(Cc3cccnc3)C(=S)Nc4cccc(c4)F |
| Molar mass | 449.18114 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.78647 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.50857 |
| InChI | InChI=1/C25H27FN4OS/c1-17-22(23-14-21(31-2)8-9-24(23)28-17)10-12-30(16-18-5-4-11-27-15-18)25(32)29-20-7-3-6-19(26)13-20/h3-9,11,13-15,17,28-29,32H,10,12,16H2,1-2H3/t17-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1750.727281 |
| Input SMILES | COc1ccc2=[NH+][C@H](C(=c2c1)CCN(C(=S)Nc1cccc(c1)F)Cc1cccnc1)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C25H27FN4OS/c1-17-22(23-14-21(31-2)8-9-24(23)28-17)10-12-30(16-18-5-4-11-27-15-18)25(32)29-20-7-3-6-19(26)13-20/h3-9,11,13-15,17,28-29,32H,10,12,16H2,1-2H3/t17-/m0/s1 |
| Total Energy | -1750.699907 |
| Entropy | 3.088144D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1750.698963 |
| Standard InChI Key | InChIKey=AOBBGBVVJQBGIE-KRWDZBQOSA-N |
| Final Isomeric SMILES | COC1=CC2=C(CCN(C[C]3[CH][CH][CH][N][CH]3)[C](S)N[C]4[CH][CH][CH][C](F)[CH]4)[C@H](C)N[C]2C=C1 |
| SMILES | CO[C]1[CH]=[CH][C]2[C](=C(CC[N]([C]([NH][C]3[CH][CH][CH][C]([CH]3)F)S)C[C]3[CH][CH][CH][N][CH]3)[C@@H]([NH]2)C)C=1 |
| Gibbs energy | -1750.791036 |
| Thermal correction to Energy | 0.535944 |
| Thermal correction to Enthalpy | 0.536888 |
| Thermal correction to Gibbs energy | 0.444815 |
