| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1c(c2c(s1)CCC2)C(=O)N)[NH+]3CCN(CC3)c4ccc(cc4F)C(=O)C |
| Molar mass | 459.18662 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.64664 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.533795 |
| InChI | InChI=1/C23H28FN4O3S/c1-13(22(31)26-23-20(21(25)30)16-4-3-5-19(16)32-23)27-8-10-28(11-9-27)18-7-6-15(14(2)29)12-17(18)24/h6-7,12-13,27H,3-5,8-11H2,1-2H3,(H2,25,30)(H,26,31)/t13-/m1/s1/f/h26H,25H2 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1825.907088 |
| Input SMILES | C[C@H](C(=O)Nc1sc2c(c1C(=O)N)CCC2)[NH+]1CCN(CC1)c1ccc(cc1F)C(=O)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C23H28FN4O3S/c1-13(22(31)26-23-20(21(25)30)16-4-3-5-19(16)32-23)27-8-10-28(11-9-27)18-7-6-15(14(2)29)12-17(18)24/h6-7,12-13,27H,3-5,8-11H2,1-2H3,(H2,25,30)(H,26,31)/t13-/m1/s1 |
| Total Energy | -1825.878548 |
| Entropy | 3.093175D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1825.877604 |
| Standard InChI Key | InChIKey=HRNKOARWYADMTK-CYBMUJFWSA-N |
| Final Isomeric SMILES | C[C@@H]([NH]1CCN(CC1)[C]2[CH][CH][C]([CH][C]2F)C(C)=O)C(=O)N[C]3SC4=C(CCC4)[C]3[C](N)[O] |
| SMILES | O=C([C@H]([NH]1CC[N@](CC1)[C]1[CH][CH][C]([CH][C]1F)C(=O)C)C)N[C]1SC2=[C]([C]1[C]([O])[NH2])CCC2 |
| Gibbs energy | -1825.969827 |
| Thermal correction to Energy | 0.562335 |
| Thermal correction to Enthalpy | 0.563279 |
| Thermal correction to Gibbs energy | 0.471055 |
