C21H15N3O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KR6Q
FormulaC21H15N3O2S2
IUPAC InChI Key
JQCIEWDBXDPFTD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H15N3O2S2/c1-26-15-9-7-13(8-10-15)17-12-27-21-22-19-16(20(25)24(21)23-17)11-18(28-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C1=NN2C(=[N]=[C]3=C(C2=O)C=C(S3)c2ccccc2)SC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741591
ChEMBL ID 1977297
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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Current Processing StateCompleted
Total Processing Time3:12:06 (hh:mm:ss)

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