| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@H]2C(=O)N(C3([NH2+]2)CCN(CC3)S(=O)(=O)c4ccc(cc4)F)Cc5ccc(cc5)F |
| Molar mass | 512.18195 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.01264 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.559512 |
| InChI | InChI=1/C28H48N5O3/c1-3-12-30-15-17-31(18-16-30)13-8-14-33-26(34)24-20-25-23(11-19-36-25)32(24)21-28(33,2)27(35)29-22-9-6-4-5-7-10-22/h11,19,22-25,30H,3-10,12-18,20-21H2,1-2H3,(H,29,35)/t23-,24-,25-,28-/m1/s1/f/h29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2022.241585 |
| Input SMILES | Fc1ccc(cc1)CN1C(=O)[C@@H]([NH2+]C21CCN(CC2)S(=O)(=O)c1ccc(cc1)F)Cc1ccccc1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C28H48N5O3/c1-3-12-30-15-17-31(18-16-30)13-8-14-33-26(34)24-20-25-23(11-19-36-25)32(24)21-28(33,2)27(35)29-22-9-6-4-5-7-10-22/h11,19,22-25,30H,3-10,12-18,20-21H2,1-2H3,(H,29,35)/t23-,24-,25-,28-/m1/s1 |
| Total Energy | -2022.21287 |
| Entropy | 3.170384D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2022.211925 |
| Standard InChI Key | InChIKey=QNUPHAHZAYFVGF-PAHOUZJPSA-N |
| Final Isomeric SMILES | O[S](=O)(N1CCC2(CC1)[NH2][C@@H](Cc3ccccc3)C(=O)N2Cc4ccc(F)cc4)c5ccc(F)cc5 |
| SMILES | Fc1ccc(cc1)CN1C(=O)[C@@H]([NH2][C@@]21CCN(CC2)[S@](=O)(c1ccc(cc1)F)O)Cc1ccccc1 |
| Gibbs energy | -2022.30645 |
| Thermal correction to Energy | 0.588228 |
| Thermal correction to Enthalpy | 0.589172 |
| Thermal correction to Gibbs energy | 0.494647 |
