C17H16N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YCZI
FormulaC17H16N2O
IUPAC InChI Key
XDWLQGNNVSVQQQ-YDWXAUTNSA-N
IUPAC InChI
InChI=1S/C17H16N2O/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12H,18-19H2/b11-5+,12-6+
IUPAC Name
(1E,4E)-1,5-bis(4-aminophenyl)penta-1,4-dien-3-one
Common Name
Canonical SMILES (Daylight)
O=C(/C=C/c1ccc(cc1)N)/C=C/c1ccc(cc1)N
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371258
ChEMBL ID 1097756
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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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 10:36:07 (hh:mm:ss)

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