C21H18N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CW41
FormulaC21H18N4
IUPAC InChI Key
YVEHNDBEEHIOHH-OEAKJJBVSA-N
IUPAC InChI
InChI=1S/C21H18N4/c1-3-8-19-15(6-1)12-16(13-24-19)23-14-18-17-7-2-4-9-20(17)25-11-5-10-22-21(18)25/h1-4,6-9,12-14,22H,5,10-11H2/b23-14+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc2=[N]=[CH]=C(C=c2c1)/N=C/c1c2NCCCn2c2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713854
ChEMBL ID 581645
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2:38:04 (hh:mm:ss)

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