1-(6-Chloro-4-quinolinyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea | C16H10ClF3N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G304
FormulaC16H10ClF3N4O
IUPAC InChI Key
SYFBZNSSJZXEKQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H10ClF3N4O/c17-9-4-5-11-10(8-9)12(6-7-21-11)22-15(25)24-14-3-1-2-13(23-14)16(18,19)20/h1-8H,(H2,22,24,25)
IUPAC Name
Common Name1-(6-Chloro-4-quinolinyl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea
Canonical SMILES (Daylight)
O=C(NC1=CC=[N]=[C]2=CC=C(C=C12)Cl)NC1=[N]=[C](=CC=C1)C(F)(F)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335234
ChemSpider ID24808707
ChEMBL ID 1967513
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 Time2 days, 8:37:06 (hh:mm:ss)

ATB Pipeline Setting

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