C17H19ClN6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9BIM
FormulaC17H19ClN6S
IUPAC InChI Key
BAIDAWFIIQOKMH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H21ClN6S/c1-23-4-6-24(7-5-23)17-21-15-3-2-12(18)8-14(15)16(22-17)20-10-13-9-19-11-25-13/h2,8-9,11,20,23H,3-7,10H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1CCN(CC1)[C]1=[N]=C(NCc2cncs2)C2=CC(=CCC2=[N]=1)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1781257
ChEMBL ID 454891
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 Time3:18:23 (hh:mm:ss)

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