(3,4-Difluorophenyl)(3,4-dihydro-1(2H)-quinolinyl)methanone | C16H13F2NO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z1MG
FormulaC16H13F2NO
IUPAC InChI Key
HTVWIURVPLJJDY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13F2NO/c17-13-8-7-12(10-14(13)18)16(20)19-9-3-5-11-4-1-2-6-15(11)19/h1-2,4,6-8,10H,3,5,9H2
IUPAC Name
(3,4-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
Common Name(3,4-Difluorophenyl)(3,4-dihydro-1(2H)-quinolinyl)methanone
Canonical SMILES (Daylight)
O=C(N1CCCc2c1cccc2)c1ccc(c(c1)F)F
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248203
ChemSpider ID922545
ChEMBL ID 1580069
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) >500 500 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, 1:18:30 (hh:mm:ss)

ATB Pipeline Setting

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