1-Chloro-2,4-dihydroxy-5-methoxy-7-methyl-9,10-anthraquinone | C16H11ClO5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JDP2
FormulaC16H11ClO5
IUPAC InChI Key
WBJKPIHXBXZBEE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H11ClO5/c1-6-3-7-11(10(4-6)22-2)16(21)12-8(18)5-9(19)14(17)13(12)15(7)20/h3-5,18-19H,1-2H3
IUPAC Name
Common Name1-Chloro-2,4-dihydroxy-5-methoxy-7-methyl-9,10-anthraquinone
Canonical SMILES (Daylight)
COc1cc(C)cc2c1C(=O)c1c(C2=O)c(Cl)c(cc1O)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249532
ChemSpider ID26377183
ChEMBL ID 1643639
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 6:49:51 (hh:mm:ss)

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