C14H16Cl2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ML5H
FormulaC14H16Cl2O3
IUPAC InChI Key
OISOUGSAXDHZEA-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C14H16Cl2O3/c1-2-18-13(17)14(9-19-14)7-3-4-10-5-6-11(15)12(16)8-10/h5-6,8H,2-4,7,9H2,1H3/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)[C@]1(CCCc2ccc(c(c2)Cl)Cl)CO1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303838
ChEMBL ID 276609
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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) 1000 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 day, 9:20:46 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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