(4R)-4-Hydroxy-4-phenylbutanoicacid | C10H12O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)U3ZF
FormulaC10H12O3
IUPAC InChI Key
OGQGIKZPOBBMNO-SECBINFHSA-N
IUPAC InChI
InChI=1S/C10H12O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m1/s1
IUPAC Name
(4R)-4-hydroxy-4-phenylbutanoic acid
Common Name(4R)-4-Hydroxy-4-phenylbutanoicacid
Canonical SMILES (Daylight)
O[C@@H](c1ccccc1)CCC(=O)O
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID73723
ChemSpider ID6327432
ChEMBL ID 170514
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time8:37:24 (hh:mm:ss)

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