(2R)-2,3-Dihydroxypropylmethacrylate | C7H12O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3LO6
FormulaC7H12O4
IUPAC InChI Key
QRIMLDXJAPZHJE-ZCFIWIBFSA-N
IUPAC InChI
InChI=1S/C7H12O4/c1-5(2)7(10)11-4-6(9)3-8/h6,8-9H,1,3-4H2,2H3/t6-/m1/s1
IUPAC Name
Common Name(2R)-2,3-Dihydroxypropylmethacrylate
Canonical SMILES (Daylight)
CC(=C)C(=O)OC[C@@H](CO)O
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID1572390
ChemSpider ID32786995
ChEMBL ID 3561352
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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

Data

Current Processing StateCompleted
Total Processing Time1:24:03 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation