C12H16O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y2EB
FormulaC12H16O4
IUPAC InChI Key
JWFHVCKXSOEKAU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H16O4/c1-4-9-7-10(13)12(15-3)11(8-9)16-6-5-14-2/h4,7-8,13H,1,5-6H2,2-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOc1cc(C=C)cc(c1OC)O
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID355838
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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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time18:38:30 (hh:mm:ss)

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