2,2'-[(3R)-3-Methyl-1,1-cyclohexanediyl]diaceticacid | C11H16O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JM1M
FormulaC11H16O4
IUPAC InChI Key
HJPDHTDUPWGUHP-MRVPVSSYSA-N
IUPAC InChI
InChI=1S/C11H18O4/c1-8-3-2-4-11(5-8,6-9(12)13)7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)/t8-/m1/s1
IUPAC Name
2-[(3R)-1-(carboxymethyl)-3-methylcyclohexyl]acetic acid
Common Name2,2'-[(3R)-3-Methyl-1,1-cyclohexanediyl]diaceticacid
Canonical SMILES (Daylight)
C[C@@H]1CCCC(C1)(CC(=O)O)CC(=O)O
Number of atoms31
Net Charge-2
Forcefieldmultiple
Molecule ID247945
ChemSpider ID2496765
ChEMBL ID 1570455
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 Time34 days, 22:59:59 (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