| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)[C@@H]1C(=O)N(C2([NH2+]1)CCN(CC2)C(=S)Nc3ccc(cc3)F)Cc4cccc(c4)C(F)(F)F |
| Molar mass | 523.21547 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47794 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.592659 |
| InChI | InChI=1/C26H33F4N4OS/c1-3-17(2)22-23(35)34(16-18-5-4-6-19(15-18)26(28,29)30)25(32-22)11-13-33(14-12-25)24(36)31-21-9-7-20(27)8-10-21/h4-10,15,17,22,24,31,36H,3,11-14,16,32H2,1-2H3/t17-,22-,24-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2089.781911 |
| Input SMILES | CC[C@H]([C@H]1[NH2+]C2(N(C1=O)Cc1cccc(c1)C(F)(F)F)CCN(CC2)C(=S)Nc1ccc(cc1)F)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C26H33F4N4OS/c1-3-17(2)22-23(35)34(16-18-5-4-6-19(15-18)26(28,29)30)25(32-22)11-13-33(14-12-25)24(36)31-21-9-7-20(27)8-10-21/h4-10,15,17,22,24,31,36H,3,11-14,16,32H2,1-2H3/t17-,22-,24-/m1/s1 |
| Total Energy | -2089.750496 |
| Entropy | 3.418850D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2089.749552 |
| Standard InChI Key | InChIKey=BTUFTYCIUNQXTJ-CUHUQNRHSA-N |
| Final Isomeric SMILES | CC[C@@H](C)[C@H]1[NH2]C2(CCN(CC2)[C@H](S)Nc3ccc(F)cc3)N(Cc4cccc(c4)C(F)(F)F)C1=O |
| SMILES | CC[C@H]([C@H]1[NH2][C@]2(N(C1=O)Cc1cccc(c1)C(F)(F)F)CCN(CC2)[C@@H](Nc1ccc(cc1)F)S)C |
| Gibbs energy | -2089.851485 |
| Thermal correction to Energy | 0.624075 |
| Thermal correction to Enthalpy | 0.625019 |
| Thermal correction to Gibbs energy | 0.523086 |
