Molecule Type | heteromolecule |
Residue Name (RNME) | IN1 |
Formula | C13H24O10 |
IUPAC InChI Key | LNJDDDXXDSOXEJ-DVYMNCLGSA-N |
IUPAC InChI | InChI=1S/C13H24O10/c1-2-8(15)22-6-13(19,20)3-4-21-12-11(18)10(17)9(16)7(5-14)23-12/h7,9-12,14,16-20H,2-6H2,1H3/t7-,9-,10+,11-,12-/m1/s1 |
IUPAC Name | [2,2-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] propanoate |
Common Name | 4-(beta-D-Glucopyranosyloxy)-2,2-dihydroxybutylpropionate |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](OCCC(COC(=O)CC)(O)O)[C@@H]([C@H]([C@@H]1O)O)O |
Number of atoms | 47 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 14853 |
ChemSpider ID | 396028 |
PDB hetId | IN1 |
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 | 1 day, 10:09:04 (hh:mm:ss) |
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