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

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BRLV
FormulaC19H17N3O
IUPAC InChI Key
YLYPIBBGWLKELC-RMKNXTFCSA-N
IUPAC InChI
InChI=1S/C19H17N3O/c1-14-10-16(17(12-20)13-21)11-19(23-14)9-6-15-4-7-18(8-5-15)22(2)3/h4-11H,1-3H3/b9-6+
IUPAC Name
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)
N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID311172
ChemSpider ID599702
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.
Angles
Dihedrals

Data

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

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

The highlighted row is the currently viewed molecule with the following conditions:
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) > 		Compare 
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
Previous Page Next Page

Similar compounds (1-1 of 1)

Molid  Formula  Iupac  Atoms  Charge  Curation 
714640 C19H17N3O 2-[2-[2-(4-dimethyla ... 40 0 ATB
Previous Page Next Page

Conditions of Use

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
Previous Page Next Page

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation