6-[(4-Chloro-2-hydroxybenzoyl)amino]hexanoicacid | C13H16ClNO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FUIM
FormulaC13H16ClNO4
IUPAC InChI Key
GVYBDXXOBNIZJL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H16ClNO4/c14-9-5-6-10(11(16)8-9)13(19)15-7-3-1-2-4-12(17)18/h5-6,8,16H,1-4,7H2,(H,15,19)(H,17,18)
IUPAC Name
6-[(4-chloro-2-hydroxybenzoyl)amino]hexanoic acid
Common Name6-[(4-Chloro-2-hydroxybenzoyl)amino]hexanoicacid
Canonical SMILES (Daylight)
OC(=O)CCCCCNC(=O)c1c(O)cc(cc1)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303945
ChemSpider ID9026031
ChEMBL ID 16576
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, 11:03:17 (hh:mm:ss)

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