C16H21Cl2N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WVUW
FormulaC16H21Cl2N5
IUPAC InChI Key
LVCUZRFXTPYQHA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H23Cl2N5/c17-14-5-4-13(10-15(14)18)11-23-12-16(20-21-23)19-6-9-22-7-2-1-3-8-22/h4-5,10,21H,1-3,6-9,11-12H2,(H,19,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1Cl)CN1CC(=NN1)NCCN1CCCCC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1827849
ChEMBL ID 3417058
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:18:36 (hh:mm:ss)

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