| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)OCc2nnc(n2N)S[C@@H](C)C(=O)Nc3ccc(cc3F)F)C(C)C |
| Molar mass | 461.1697 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.91713 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.486921 |
| InChI | InChI=1/C22H25F2N5O2S/c1-12(2)16-7-5-13(3)9-19(16)31-11-20-27-28-22(29(20)25)32-14(4)21(30)26-18-8-6-15(23)10-17(18)24/h5-10,12,14H,11,25H2,1-4H3,(H,26,30)/t14-/m0/s1/f/h26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1865.475209 |
| Input SMILES | Fc1ccc(c(c1)F)NC(=O)[C@@H](Sc1nnc(n1N)COc1cc(C)ccc1C(C)C)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C22H25F2N5O2S/c1-12(2)16-7-5-13(3)9-19(16)31-11-20-27-28-22(29(20)25)32-14(4)21(30)26-18-8-6-15(23)10-17(18)24/h5-10,12,14H,11,25H2,1-4H3,(H,26,30)/t14-/m0/s1 |
| Total Energy | -1865.445015 |
| Entropy | 3.356398D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1865.444071 |
| Standard InChI Key | InChIKey=KKMQCMZREHTNHO-AWEZNQCLSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C]([CH]1)OCC2=N[N][C](S[C@@H](C)C(=O)N[C]3[CH][CH][C](F)[CH][C]3F)N2N)C(C)C |
| SMILES | F[C]1[CH][CH][C]([C]([CH]1)F)NC(=O)[C@@H](S[C]1[N][N]=C(N1N)CO[C]1[CH][C]([CH][CH][C]1C(C)C)C)C |
| Gibbs energy | -1865.544142 |
| Thermal correction to Energy | 0.517115 |
| Thermal correction to Enthalpy | 0.51806 |
| Thermal correction to Gibbs energy | 0.417989 |
