C11H8ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XIJY
FormulaC11H8ClN3O
IUPAC InChI Key
AKRYWBIVMQEGAV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H9ClN3O/c1-5-2-8-6(3-7(5)12)4-9-10(13-8)15-11(16)14-9/h2-3,13,16H,4H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C]1=[N]=C2[C](=[N]=1)=Cc1c(N2)cc(c(c1)Cl)C
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID65588
ChEMBL ID 99760
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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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 Time8 days, 8:54:20 (hh:mm:ss)

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