C10H11Cl2N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)46W4
FormulaC10H11Cl2N3
IUPAC InChI Key
QBKUOBXVQCQCKF-RXMQYKEDSA-N
IUPAC InChI
InChI=1S/C10H12Cl2N3/c1-5-8-7(15-10(13-2)14-5)4-3-6(11)9(8)12/h3,5,13-14H,4H2,1-2H3/t5-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC1=[N]=[C]2=CC=C(C(=C2[C@H](N1)C)Cl)Cl
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID105233
ChEMBL ID 271298
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:13:47 (hh:mm:ss)

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