C21H14O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PUE0
FormulaC21H14O2
IUPAC InChI Key
OGOWXAZDIIYQAR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H14O2/c1-3-7-16-14(5-1)9-11-18-20(16)21-17-8-4-2-6-15(17)10-12-19(21)23-13-22-18/h1-12H,13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1Oc2ccc3c(c2c2c(O1)ccc1c2cccc1)cccc3
Number of atoms37
Net Charge0
Forcefieldmultiple
Molecule ID615274
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:

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

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time8:08:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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