6-Chloro-3-(hydroxymethyl)-2-methyl-4-phenyl-1(2H)-isoquinolinone | C17H14ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P9RS
FormulaC17H14ClNO2
IUPAC InChI Key
LFMDHVADHJHPEN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14ClNO2/c1-19-15(10-20)16(11-5-3-2-4-6-11)14-9-12(18)7-8-13(14)17(19)21/h2-9,20H,10H2,1H3
IUPAC Name
6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one
Common Name6-Chloro-3-(hydroxymethyl)-2-methyl-4-phenyl-1(2H)-isoquinolinone
Canonical SMILES (Daylight)
Clc1ccc2c(c1)c(c1ccccc1)c(CO)n(c2=O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332766
ChemSpider ID14153123
ChEMBL ID 1812727
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 Time1 day, 20:10:04 (hh:mm:ss)

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