(5S)-5-(4-Chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde | C16H13ClN2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)02K1
FormulaC16H13ClN2O
IUPAC InChI Key
ASSLHYVMEAHWEM-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C16H13ClN2O/c17-14-8-6-13(7-9-14)16-10-15(18-19(16)11-20)12-4-2-1-3-5-12/h1-9,11,16H,10H2/t16-/m0/s1
IUPAC Name
(5S)-5-(4-chlorophenyl)-3-phenyl-4,5-dihydropyrazole-1-carbaldehyde
Common Name(5S)-5-(4-Chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde
Canonical SMILES (Daylight)
O=CN1N=C(C[C@H]1c1ccc(cc1)Cl)c1ccccc1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248178
ChemSpider ID679421
ChEMBL ID 1579077
Visibility Public
Molecule Tags

Force Field Parameters

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) >500 500 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 Time2 days, 19:44:13 (hh:mm:ss)

ATB Pipeline Setting

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