C19H17Cl2N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)30XI
FormulaC19H17Cl2N5
IUPAC InChI Key
IBZPNLAQIBDNKC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19Cl2N5/c1-14-12-16(26(10-2-8-22)11-3-9-23)5-7-18(14)24-25-19-13-15(20)4-6-17(19)21/h4-7,12-13,24-25H,2-3,10-11H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CCCN(CCC#N)c1cc(C)c(cc1)NNc1cc(Cl)ccc1Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741620
ChEMBL ID 1977612
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:14:06 (hh:mm:ss)

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