C20H17NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FL49
FormulaC20H17NO4
IUPAC InChI Key
ZDVLWNGDRUIEGR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17NO4/c1-13(22)15-8-10-19(24-2)16(11-15)12-25-20(23)18-9-7-14-5-3-4-6-17(14)21-18/h3-11H,12H2,1-2H3
IUPAC Name
(5-acetyl-2-methoxyphenyl)methyl quinoline-2-carboxylate
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1COC(=O)[C]1=CC=c2c(=[N]=1)cccc2)C(=O)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572405
ChEMBL ID 1305678
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 2000 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:48:05 (hh:mm:ss)

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