Molecule Type | heteromolecule |
Residue Name (RNME) | SDVQ |
Formula | C25H22O11 |
IUPAC InChI Key | TXLXNBLWYBIYQL-FHBCLOHASA-N |
IUPAC InChI | InChI=1S/C25H22O11/c26-7-17-20(28)21(29)22(30)25(35-17)36-23-14(27)3-1-10-5-12-13(8-32-24(12)31)18(19(10)23)11-2-4-15-16(6-11)34-9-33-15/h1-6,17,20-22,25-30H,7-9H2/t17-,20-,21+,22-,25+/m1/s1 |
IUPAC Name | 9-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[f][2]benzoxol-3-one |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](Oc2c(O)ccc3c2c(c2ccc4c(c2)OCO4)c2c(c3)C(=O)OC2)[C@@H]([C@H]([C@@H]1O)O)O |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719237 |
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 | 0:13:05 (hh:mm:ss) |
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