(2E)-3-(4-Benzoyl-1-methyl-1H-pyrrol-2-yl)acrylohydrazide | C15H15N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YYPY
FormulaC15H15N3O2
IUPAC InChI Key
JXOHWQNVGHDUHT-BQYQJAHWSA-N
IUPAC InChI
InChI=1S/C15H15N3O2/c1-18-10-12(9-13(18)7-8-14(19)17-16)15(20)11-5-3-2-4-6-11/h2-10H,16H2,1H3,(H,17,19)/b8-7+
IUPAC Name
(E)-3-[4-(benzoyl)-1-methylpyrrol-2-yl]prop-2-enehydrazide
Common Name(2E)-3-(4-Benzoyl-1-methyl-1H-pyrrol-2-yl)acrylohydrazide
Canonical SMILES (Daylight)
NNC(=O)/C=C/c1cc(cn1C)C(=O)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306504
ChemSpider ID9229870
ChEMBL ID 63689
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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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) 1000 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, 17:02:44 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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