C19H16ClN3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P81F
FormulaC19H16ClN3O
IUPAC InChI Key
PYRAASWZAHJFKG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16ClN3O/c1-13-4-2-3-5-15(13)10-22-19(24)18-12-21-11-17(23-18)14-6-8-16(20)9-7-14/h2-9,11-12H,10H2,1H3,(H,22,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C1=[N]=[C](=[CH]=[N]=C1)C(=O)NCc1ccccc1C
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1182237
ChEMBL ID 1277606
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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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) 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:

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 Time4:38:34 (hh:mm:ss)

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