C17H13BrN4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I4YZ
FormulaC17H13BrN4S
IUPAC InChI Key
AXSVSSFRJPFLJO-YBFXNURJSA-N
IUPAC InChI
InChI=1S/C17H13BrN4S/c18-14-6-2-4-8-16(14)21-17(23)22-19-11-13-10-9-12-5-1-3-7-15(12)20-13/h1-11H,(H2,21,22,23)/b19-11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
S=C(Nc1ccccc1Br)N/N=C/[C]1=CC=c2c(=[N]=1)cccc2
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371184
ChEMBL ID 1098952
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 13:26:06 (hh:mm:ss)

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