| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1c2c(sc(n2)Nc3cc(ccc3OC)OC)C[C@@]4([C@H]1[C@@H]([C@@H](CC4)[C@H](C)C(=O)N(C)CC=C)O)C |
| Molar mass | 513.26613 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94161 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.689369 |
| InChI | InChI=1/C28H39N3O4S/c1-8-13-31(5)26(33)16(2)19-11-12-28(4)15-22-24(17(3)23(28)25(19)32)30-27(36-22)29-20-14-18(34-6)9-10-21(20)35-7/h8-10,14,16-17,19,23,25,32H,1,11-13,15H2,2-7H3,(H,29,30)/t16-,17-,19-,23+,25+,28+/m0/s1/f/h29H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1942.596796 |
| Input SMILES | C[C@H]1[C@@H]2[C@H](O)[C@@H](CC[C@]2(C)Cc2c1nc(s2)Nc1cc(OC)ccc1OC)[C@@H](C(=O)N(CC=C)C)C |
| Number of orbitals | 622 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C28H39N3O4S/c1-8-13-31(5)26(33)16(2)19-11-12-28(4)15-22-24(17(3)23(28)25(19)32)30-27(36-22)29-20-14-18(34-6)9-10-21(20)35-7/h8-10,14,16-17,19,23,25,32H,1,11-13,15H2,2-7H3,(H,29,30)/t16-,17-,19-,23+,25+,28+/m0/s1 |
| Total Energy | -1942.561841 |
| Entropy | 3.573570D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1942.560897 |
| Standard InChI Key | InChIKey=RAFSRRPUVJTIHK-DODPPTCESA-N |
| Final Isomeric SMILES | COc1ccc(OC)c(Nc2sc3C[C@@]4(C)CC[C@@H]([C@H](C)C(=O)N(C)CC=C)[C@@H](O)[C@H]4[C@H](C)c3n2)c1 |
| SMILES | C[C@H]1[C@@H]2[C@H](O)[C@@H](CC[C@]2(C)Cc2c1nc(s2)Nc1cc(OC)ccc1OC)[C@@H](C(=O)N(CC=C)C)C |
| Gibbs energy | -1942.667443 |
| Thermal correction to Energy | 0.724324 |
| Thermal correction to Enthalpy | 0.725268 |
| Thermal correction to Gibbs energy | 0.618722 |
