| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)NC(=O)N2CCc3c(sc4c3c(=O)n(cn4)Cc5ccccc5F)C2 |
| Molar mass | 448.13693 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45426 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.446836 |
| InChI | InChI=1/C24H21FN4O2S/c1-15-6-8-17(9-7-15)27-24(31)28-11-10-18-20(13-28)32-22-21(18)23(30)29(14-26-22)12-16-4-2-3-5-19(16)25/h2-9,14H,10-13H2,1H3,(H,27,31)/f/h27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1785.144315 |
| Input SMILES | Cc1ccc(cc1)NC(=O)N1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccc1F |
| Number of orbitals | 526 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C24H21FN4O2S/c1-15-6-8-17(9-7-15)27-24(31)28-11-10-18-20(13-28)32-22-21(18)23(30)29(14-26-22)12-16-4-2-3-5-19(16)25/h2-9,14H,10-13H2,1H3,(H,27,31) |
| Total Energy | -1785.118515 |
| Entropy | 2.978970D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1785.117571 |
| Standard InChI Key | InChIKey=NAIZKZXQJPHBTK-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)NC(=O)N2CCC3=C(C2)S[C]4N=CN(C[C]5[CH][CH][CH][CH][C]5F)C(=O)[C]34 |
| SMILES | O=C(N1CC[C]2=C(C1)S[C]1[C]2C(=O)N(C=N1)C[C]1[CH][CH][CH][CH][C]1F)N[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1785.206389 |
| Thermal correction to Energy | 0.472636 |
| Thermal correction to Enthalpy | 0.47358 |
| Thermal correction to Gibbs energy | 0.384762 |
