| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1CCc2c(c(c3c(c(sc3n2)C(=O)c4cccc(c4)Cl)N)c5cc(c(cc5OC)OC)OC)C1 |
| Molar mass | 523.13326 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.55874 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.526085 |
| InChI | InChI=1/C27H28ClN3O4S/c1-31-9-8-18-17(13-31)22(16-11-20(34-3)21(35-4)12-19(16)33-2)23-24(29)26(36-27(23)30-18)25(32)14-6-5-7-15(28)10-14/h5-7,10-12,24,26H,8-9,13,29H2,1-4H3/t24-,26-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2356.806717 |
| Input SMILES | COc1cc(OC)c(cc1c1c2CN(C)CCc2nc2c1c(N)c(s2)C(=O)c1cccc(c1)Cl)OC |
| Number of orbitals | 600 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C27H28ClN3O4S/c1-31-9-8-18-17(13-31)22(16-11-20(34-3)21(35-4)12-19(16)33-2)23-24(29)26(36-27(23)30-18)25(32)14-6-5-7-15(28)10-14/h5-7,10-12,24,26H,8-9,13,29H2,1-4H3/t24-,26-/m1/s1 |
| Total Energy | -2356.775018 |
| Entropy | 3.310381D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2356.774073 |
| Standard InChI Key | InChIKey=GKOXJZAWAZRRDD-AOYPEHQESA-N |
| Final Isomeric SMILES | COc1cc(OC)c(cc1OC)c2c3CN(C)CCc3nc4S[C@H]([C@H](N)c24)C(=O)c5cccc(Cl)c5 |
| SMILES | COc1cc(OC)c(cc1c1c2c(S[C@H]([C@@H]2N)C(=O)c2cccc(c2)Cl)nc2c1CN(C)CC2)OC |
| Gibbs energy | -2356.872772 |
| Thermal correction to Energy | 0.557784 |
| Thermal correction to Enthalpy | 0.558728 |
| Thermal correction to Gibbs energy | 0.46003 |
