C21H16N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MTRX
FormulaC21H16N5
IUPAC InChI Key
DCTAWKNWTLAKDS-JXMROGBWSA-N
IUPAC InChI
InChI=1S/C21H18N5/c1-3-8-17(9-4-1)10-7-15-26-21(19-16-22-13-14-23-19)24-20(25-26)18-11-5-2-6-12-18/h1-14H,15-16H2/b10-7+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)/C=C/CN1N=[C](=[N]=C1C1=[N]=CC=NC1)c1ccccc1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1741594
ChEMBL ID 1977330
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time4:24:13 (hh:mm:ss)

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