8-[2-(4-Bromophenoxy)ethoxy]quinoline | C17H14BrNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KF4A
FormulaC17H14BrNO2
IUPAC InChI Key
YLBQDSLAVWUMJK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H15BrNO2/c18-14-6-8-15(9-7-14)20-11-12-21-16-5-1-3-13-4-2-10-19-17(13)16/h1-10,13H,11-12H2
IUPAC Name
Common Name8-[2-(4-Bromophenoxy)ethoxy]quinoline
Canonical SMILES (Daylight)
Brc1ccc(cc1)OCCOC1=CC=C[C@H]2C1=[N]=CC=C2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320423
ChemSpider ID1711487
ChEMBL ID 1308622
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 Time12:54:51 (hh:mm:ss)

ATB Pipeline Setting

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