C15H9ClN4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2AFY
FormulaC15H9ClN4O
IUPAC InChI Key
OOYBRMWZEQNLPS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H10ClN4O/c16-10-6-7-12-11(8-10)14-18-13(9-4-2-1-3-5-9)19-20(14)15(21)17-12/h1-8,11,21H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClC1=CC=[C]2=[N]=C(N3C(=[N]=[C](=N3)c3ccccc3)C2=C1)O
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID158060
ChEMBL ID 318199
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 Time1 day, 22:04:13 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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