4-Dicyanomethylene-2-methyl-6-p-dimethylaminostyryl-4H-pyran | C19H17N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BRLV
2-[2-[2-(4-dimethylaminophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile 2-[2-[(E)-2-(4-dimethylaminophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
Common Name4-Dicyanomethylene-2-methyl-6-p-dimethylaminostyryl-4H-pyran
Canonical SMILES (Daylight)
Number of atoms40
Net Charge0
Molecule ID311172
ChemSpider ID599702
Visibility Public
Molecule Tags


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.



Current Processing StateCompleted
Total Processing Time2 days, 1:26:09 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

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Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (2)RMSD Matrix (2)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) >
311172 C19H17N3O 2-[2-[2-(4-dimethyla ... 40 0 ATB 0.000 Compare with
714640 C19H17N3O 2-[2-[2-(4-dimethyla ... 40 0 ATB 7.396 Compare with
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Similar compounds (1-1 of 1)

Molid  Formula  Iupac > Atoms  Charge  Curation 
714640 C19H17N3O 2-[2-[2-(4-dimethyla ... 40 0 ATB
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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