1-(4-Methylphenyl)-3-(2-pyridinylmethyl)urea | C14H15N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S77X
FormulaC14H15N3O
IUPAC InChI Key
HOGKDEGSFNCKPD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N3O/c1-11-5-7-12(8-6-11)17-14(18)16-10-13-4-2-3-9-15-13/h2-9H,10H2,1H3,(H2,16,17,18)
IUPAC Name
1-(4-methylphenyl)-3-(pyridin-2-ylmethyl)urea
Common Name1-(4-Methylphenyl)-3-(2-pyridinylmethyl)urea
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)C)NC[C]1=CC=CC=[N]=1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248165
ChemSpider ID1905110
ChEMBL ID 1578694
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, 3:55:52 (hh:mm:ss)

ATB Pipeline Setting

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