6-Chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylicacid | C20H19Cl2NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z3QO
FormulaC20H19Cl2NO3
IUPAC InChI Key
MCMWRWKXPXXZAS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19Cl2NO3/c1-11-8-14(9-12(2)18(11)22)26-7-3-4-16-15-6-5-13(21)10-17(15)23-19(16)20(24)25/h5-6,8-10,23H,3-4,7H2,1-2H3,(H,24,25)
IUPAC Name
Common Name6-Chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylicacid
Canonical SMILES (Daylight)
Clc1ccc2c(c1)[nH]c(c2CCCOc1cc(C)c(c(c1)C)Cl)C(=O)O
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID306458
ChemSpider ID29396915
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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:15:46 (hh:mm:ss)

ATB Pipeline Setting

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