| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c2c1nc(s2)N(Cc3ccccn3)C(=O)[C@H]4CC(=O)N(C4)c5ccc(cc5)F)OC |
| Molar mass | 506.14241 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.66133 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.492913 |
| InChI | InChI=1/C26H23FN4O4S/c1-34-20-10-11-21(35-2)24-23(20)29-26(36-24)31(15-18-5-3-4-12-28-18)25(33)16-13-22(32)30(14-16)19-8-6-17(27)7-9-19/h3-12,16H,13-15H2,1-2H3/t16-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2011.683413 |
| Input SMILES | COc1ccc(c2c1sc(n2)N(C(=O)[C@@H]1CN(C(=O)C1)c1ccc(cc1)F)Cc1ccccn1)OC |
| Number of orbitals | 590 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C26H23FN4O4S/c1-34-20-10-11-21(35-2)24-23(20)29-26(36-24)31(15-18-5-3-4-12-28-18)25(33)16-13-22(32)30(14-16)19-8-6-17(27)7-9-19/h3-12,16H,13-15H2,1-2H3/t16-/m0/s1 |
| Total Energy | -2011.653786 |
| Entropy | 3.244139D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2011.652841 |
| Standard InChI Key | InChIKey=LDQUXNYCJOXYKA-INIZCTEOSA-N |
| Final Isomeric SMILES | COc1ccc(OC)c2nc(sc12)N(Cc3ccccn3)C(=O)[C@@H]4CN(C(=O)C4)c5ccc(F)cc5 |
| SMILES | COc1ccc(c2c1sc(n2)N(C(=O)[C@@H]1CN(C(=O)C1)c1ccc(cc1)F)Cc1ccccn1)OC |
| Gibbs energy | -2011.749565 |
| Thermal correction to Energy | 0.522541 |
| Thermal correction to Enthalpy | 0.523485 |
| Thermal correction to Gibbs energy | 0.426761 |
