| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]12C[C@H](CC(C1)(C)C)N(C2)C(=O)CSc3nc(cc(n3)Cl)N(C)CCc4ccc(c(c4)OC)OC |
| Molar mass | 532.22749 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.90161 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.660766 |
| InChI | InChI=1/C27H37ClN4O3S/c1-26(2)13-19-14-27(3,16-26)17-32(19)24(33)15-36-25-29-22(28)12-23(30-25)31(4)10-9-18-7-8-20(34-5)21(11-18)35-6/h7-8,11-12,19H,9-10,13-17H2,1-6H3/t19-,27-/m0/s1 |
| Number of occupied orbitals | 142 |
| Energy at 0K | -2342.704404 |
| Input SMILES | COc1cc(CCN(c2cc(Cl)nc(n2)SCC(=O)N2C[C@]3(C[C@@H]2CC(C3)(C)C)C)C)ccc1OC |
| Number of orbitals | 622 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C27H37ClN4O3S/c1-26(2)13-19-14-27(3,16-26)17-32(19)24(33)15-36-25-29-22(28)12-23(30-25)31(4)10-9-18-7-8-20(34-5)21(11-18)35-6/h7-8,11-12,19H,9-10,13-17H2,1-6H3/t19-,27-/m0/s1 |
| Total Energy | -2342.669902 |
| Entropy | 3.609525D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2342.668958 |
| Standard InChI Key | InChIKey=HPMWHGRRUUWYKF-PPHZAIPVSA-N |
| Final Isomeric SMILES | COc1ccc(CCN(C)c2cc(Cl)nc(SCC(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)n2)cc1OC |
| SMILES | COc1cc(CCN(c2cc(Cl)nc(n2)SCC(=O)N2C[C@]3(C[C@@H]2CC(C3)(C)C)C)C)ccc1OC |
| Gibbs energy | -2342.776576 |
| Thermal correction to Energy | 0.695268 |
| Thermal correction to Enthalpy | 0.696213 |
| Thermal correction to Gibbs energy | 0.588594 |
