Molecule Type | heteromolecule |
Residue Name (RNME) | NL11 |
Formula | C28H29O13 |
IUPAC InChI Key | RUNNPGSYVCCXAN-VUNJITCMSA-N |
IUPAC InChI | InChI=1S/C28H30O13/c1-37-20-11-16(12-21(38-2)26(20)39-3)6-9-24(33)41-25-19(31)13-28(36,27(34)35)14-22(25)40-23(32)8-5-15-4-7-17(29)18(30)10-15/h4-12,19,22,25,29-31,36H,13-14H2,1-3H3,(H,34,35)/b8-5-,9-6-/t19-,22-,25-,28+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1c(OC)cc(cc1OC)/C=C\C(=O)O[C@@H]1[C@H](O)C[C@@](C[C@H]1OC(=O)/C=C\c1ccc(c(c1)O)O)(O)C(=[O-])O |
Number of atoms | 70 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 763361 |
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 | 0:10:03 (hh:mm:ss) |
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