C22H16N4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3CF7
FormulaC22H16N4S
IUPAC InChI Key
UTQGLTSWBUTXBA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H16N4S/c23-13-14-5-4-6-15(11-14)20-25-19(24)17-12-18(27-21(17)26-20)22(9-10-22)16-7-2-1-3-8-16/h1-8,11-12H,9-10,24H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1cccc(c1)[C]1=[N]=[C]2=C(C(=[N]=1)N)C=C(S2)C1(CC1)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748863
ChEMBL ID 2377096
Visibility Public
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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 Time3:52:24 (hh:mm:ss)

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