Oxepinac | C16H12O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LRCE
FormulaC16H12O4
IUPAC InChI Key
PYIHCGFQQSKYBO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12O4/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)
IUPAC Name
2-(11-oxo-6H-benzo[c][2]benzoxepin-3-yl)acetic acid
Common NameOxepinac
Canonical SMILES (Daylight)
OC(=O)Cc1ccc2c(c1)OCc1c(C2=O)cccc1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID200459
ChemSpider ID37895
ChEMBL ID 312109
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 Time34 days, 22:59:59 (hh:mm:ss)

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