C21H12ClN6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H3OY
FormulaC21H12ClN6
IUPAC InChI Key
HTTHLBGANVSUKH-WYMPLXKRSA-N
IUPAC InChI
InChI=1S/C21H15ClN6/c22-14-9-7-13(8-10-14)12-24-27-21-25-19-17-6-3-11-23-18(17)15-4-1-2-5-16(15)20(19)26-28-21/h1-10,12,17H,11H2,(H,27,28)/b24-12+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)/C=N/N[C]1=NN=C2c3ccccc3C3=NCC=C[C@@H]3C2=[N]=1
Number of atoms40
Net Charge-1
Forcefieldmultiple
Molecule ID1273175
ChEMBL ID 1982766
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7:23:52 (hh:mm:ss)

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