Molecule Type | heteromolecule |
Residue Name (RNME) | 89N1 |
Formula | C29H31O13 |
IUPAC InChI Key | WLLDGKFZVWYXIW-FUQNEUIBSA-N |
IUPAC InChI | InChI=1S/C29H32O13/c1-37-20-11-16(5-8-18(20)30)6-9-25(33)42-26-19(31)14-29(36,28(34)35)15-23(26)41-24(32)10-7-17-12-21(38-2)27(40-4)22(13-17)39-3/h5-13,19,23,26,30-31,36H,14-15H2,1-4H3,(H,34,35)/b9-6-,10-7-/t19-,23-,26+,29-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1cc(/C=C\C(=O)O[C@@H]2C[C@](O)(C[C@H]([C@@H]2OC(=O)/C=C\c2ccc(c(c2)OC)O)O)C(=[O-])O)cc(c1OC)OC |
Number of atoms | 73 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 763375 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 0:10:07 (hh:mm:ss) |
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