4-Chloro-N-(4-hydroxy-2,5-dimethylphenyl)benzamide | C15H14ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZZ3V
FormulaC15H14ClNO2
IUPAC InChI Key
ICSPUTXNJIVLKJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14ClNO2/c1-9-8-14(18)10(2)7-13(9)17-15(19)11-3-5-12(16)6-4-11/h3-8,18H,1-2H3,(H,17,19)
IUPAC Name
4-chloro-N-(4-hydroxy-2,5-dimethylphenyl)benzamide
Common Name4-Chloro-N-(4-hydroxy-2,5-dimethylphenyl)benzamide
Canonical SMILES (Daylight)
Clc1ccc(cc1)C(=O)Nc1cc(C)c(cc1C)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248024
ChemSpider ID773603
ChEMBL ID 1573771
Visibility Public
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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, 14:22:58 (hh:mm:ss)

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