(2E,5E)-2,5-Bis(4-pyridinylmethylene)cyclopentanone | C17H12N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TXB6
FormulaC17H12N2O
IUPAC InChI Key
VJTIKIQJUZWNSW-JOBJLJCHSA-N
IUPAC InChI
InChI=1S/C17H14N2O/c20-17-15(11-13-3-7-18-8-4-13)1-2-16(17)12-14-5-9-19-10-6-14/h3-12H,1-2H2/b15-11+,16-12+
IUPAC Name
(2E)-2,5-bis(pyridin-4-ylmethylidene)cyclopentan-1-one (2E,5E)-2,5-bis(pyridin-4-ylmethylidene)cyclopentan-1-one 2,5-bis(pyridin-4-ylmethylidene)cyclopentan-1-one
Common Name(2E,5E)-2,5-Bis(4-pyridinylmethylene)cyclopentanone
Canonical SMILES (Daylight)
c1cnccc1/C=C/1\CC/C(=C\c2ccncc2)/C1=O
Number of atoms32
Net Charge-2
Forcefieldmultiple
Molecule ID292667
ChemSpider ID4750806
ChEMBL ID 2036339
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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