2,6-Dihydroxy-3',5'-dimethyl-4-biphenylcarboxylicacid | C15H13O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S0SU
FormulaC15H13O4
IUPAC InChI Key
XGSSKHPISKJQLS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14O4/c1-8-3-9(2)5-10(4-8)14-12(16)6-11(15(18)19)7-13(14)17/h3-7,16-17H,1-2H3,(H,18,19)
IUPAC Name
Common Name2,6-Dihydroxy-3',5'-dimethyl-4-biphenylcarboxylicacid
Canonical SMILES (Daylight)
Cc1cc(C)cc(c1)c1c(O)cc(cc1O)C(=O)O
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID236114
ChemSpider ID23286720
ChEMBL ID 228428
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 Time34 days, 22:59:59 (hh:mm:ss)

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