Molecule Type | heteromolecule |
Residue Name (RNME) | RY0W |
Formula | C21H21O11 |
IUPAC InChI Key | ZDQHCVFHPTWFMA-GQUPQBGVSA-N |
IUPAC InChI | InChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,16-19,21-29H,6-7H2/t16-,17-,18+,19-,21-/m1/s1 |
IUPAC Name | |
Common Name | 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-ylD-mannopyranoside |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](OC2=C(OC3=CC(=C[C@@H](C3=C2)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
Number of atoms | 53 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 335763 |
ChemSpider ID | 31118868 |
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 | 0:08:21 (hh:mm:ss) |
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