Molecule Type | heteromolecule |
Residue Name (RNME) | DUCS |
Formula | C11H18O5 |
IUPAC InChI Key | BHBCJEWOTYVESN-DYTXGNJMSA-N |
IUPAC InChI | InChI=1S/C11H18O5/c1-6(2)4-5-7(12)9-8(13)10(15-3)11(14)16-9/h4-10,12-13H,1-3H3/b5-4+/t7-,8-,9+,10-/m1/s1 |
IUPAC Name | (3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one |
Common Name | (3R,4R,5S)-4-Hydroxy-5-[(1R,2E)-1-hydroxy-4-methyl-2-penten-1-yl]-3-methoxydihydro-2(3H)-furanone |
Canonical SMILES (Daylight) | CO[C@H]1C(=O)O[C@H]([C@H]1O)[C@@H](/C=C/C(C)C)O |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274424 |
ChemSpider ID | 10272285 |
ChEMBL ID | 464101 |
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 | 19:47:55 (hh:mm:ss) |
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