1-(5-Chloro-2-methylphenyl)-3-[(1-methyl-1H-pyrrol-2-yl)methyl]thiourea | C14H16ClN3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)J8W4
FormulaC14H16ClN3S
IUPAC InChI Key
DUEUGUALDSETON-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H16ClN3S/c1-10-5-6-11(15)8-13(10)17-14(19)16-9-12-4-3-7-18(12)2/h3-8H,9H2,1-2H3,(H2,16,17,19)
IUPAC Name
Common Name1-(5-Chloro-2-methylphenyl)-3-[(1-methyl-1H-pyrrol-2-yl)methyl]thiourea
Canonical SMILES (Daylight)
S/C(=N/c1cc(Cl)ccc1C)/NCc1n(ccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326400
ChemSpider ID3500178
ChEMBL ID 1496275
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, 14:18:15 (hh:mm:ss)

ATB Pipeline Setting

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