| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)[C@H](C(=O)Nc1nnc(s1)c2ccc(cc2)Br)NC(=O)Nc3cccc(c3)F |
| Molar mass | 505.05834 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50487 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.431304 |
| InChI | InChI=1/C21H21BrFN5O2S/c1-3-12(2)17(25-20(30)24-16-6-4-5-15(23)11-16)18(29)26-21-28-27-19(31-21)13-7-9-14(22)10-8-13/h4-12,17H,3H2,1-2H3,(H2,24,25,30)(H,26,28,29)/t12-,17-/m1/s1/f/h24-26H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -4295.865968 |
| Input SMILES | CC[C@H]([C@H](C(=O)Nc1nnc(s1)c1ccc(cc1)Br)NC(=O)Nc1cccc(c1)F)C |
| Number of orbitals | 526 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C21H21BrFN5O2S/c1-3-12(2)17(25-20(30)24-16-6-4-5-15(23)11-16)18(29)26-21-28-27-19(31-21)13-7-9-14(22)10-8-13/h4-12,17H,3H2,1-2H3,(H2,24,25,30)(H,26,28,29)/t12-,17-/m1/s1 |
| Total Energy | -4295.838021 |
| Entropy | 3.218045D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4295.837077 |
| Standard InChI Key | InChIKey=KXWIZUBRLQUMAE-SJKOYZFVSA-N |
| Final Isomeric SMILES | CC[C@@H](C)[C@@H](NC(=O)N[C]1[CH][CH][CH][C](F)[CH]1)C(=O)Nc2sc(nn2)[C]3[CH][CH][C](Br)[CH][CH]3 |
| SMILES | CC[C@H]([C@H](C(=O)N[C]1=[N][N]=C(S1)[C]1[CH][CH][C]([CH][CH]1)Br)NC(=O)N[C]1[CH][CH][CH][C]([CH]1)F)C |
| Gibbs energy | -4295.933023 |
| Thermal correction to Energy | 0.45925 |
| Thermal correction to Enthalpy | 0.460194 |
| Thermal correction to Gibbs energy | 0.364249 |
