2-(1,3-Benzodioxol-5-yl)-4-quinolinecarboxylicacid | C17H11NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2SKB
FormulaC17H11NO4
IUPAC InChI Key
HPOVLKMMKKJBON-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H11NO4/c19-17(20)12-8-14(18-13-4-2-1-3-11(12)13)10-5-6-15-16(7-10)22-9-21-15/h1-8H,9H2,(H,19,20)
IUPAC Name
2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid
Common Name2-(1,3-Benzodioxol-5-yl)-4-quinolinecarboxylicacid
Canonical SMILES (Daylight)
OC(=O)C1=CC(=[N]=[C]2=CC=CC=C12)c1ccc2c(c1)OCO2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247960
ChemSpider ID586615
ChEMBL ID 1571058
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) 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, 18:48:11 (hh:mm:ss)

ATB Pipeline Setting

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