(E)-1,2-Bis(6-methoxy-2-pyridinyl)-1,2-ethenediol | C14H14N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2RVF
FormulaC14H14N2O4
IUPAC InChI Key
QETDBKGBTATURV-BUHFOSPRSA-N
IUPAC InChI
InChI=1S/C14H16N2O4/c1-19-11-7-3-5-9(15-11)13(17)14(18)10-6-4-8-12(16-10)20-2/h3-4,7-8,17-18H,5-6H2,1-2H3/b14-13+
IUPAC Name
Common Name(E)-1,2-Bis(6-methoxy-2-pyridinyl)-1,2-ethenediol
Canonical SMILES (Daylight)
COC1=[N]=[C](=CC=C1)/C(=C(/C1=[N]=[C](=CC=C1)OC)\O)/O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274896
ChemSpider ID24704500
ChEMBL ID 489159
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 Time1 day, 1:35:55 (hh:mm:ss)

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Calculated Solvation Free Energy

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