4'-Chloro-2-hydroxy-3-methoxychalcone | C16H13ClO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QJZL
FormulaC16H13ClO3
IUPAC InChI Key
DYKSORHKUYMVFH-JXMROGBWSA-N
IUPAC InChI
InChI=1S/C16H13ClO3/c1-20-15-4-2-3-12(16(15)19)7-10-14(18)11-5-8-13(17)9-6-11/h2-10,19H,1H3/b10-7+
IUPAC Name
(E)-1-(4-chlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
Common Name4'-Chloro-2-hydroxy-3-methoxychalcone
Canonical SMILES (Daylight)
COc1cccc(c1O)/C=C/C(=O)c1ccc(cc1)Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID235999
ChemSpider ID20560488
ChEMBL ID 228205
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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