C16H20IN6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EZ0R
FormulaC16H20IN6
IUPAC InChI Key
QIJRUQZSPMOQQY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H21IN6/c1-21-5-7-23(8-6-21)16-12-10-22(2)20-15(12)18-13-4-3-11(17)9-14(13)19-16/h3-4,10,21H,5-9H2,1-2H3,(H,18,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1CCN(CC1)C1=[N]=C2CC(=CC=C2Nc2c1cn(n2)C)I
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1401942
ChEMBL ID 87382
Visibility Public
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Format

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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 Time2:06:27 (hh:mm:ss)

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