C20H16ClN3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SNFH
FormulaC20H16ClN3O2S
IUPAC InChI Key
HVQHKWWFKALTEM-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C20H16ClN3O2S/c1-26-18-6-5-13(11-22-18)19-20-15(7-8-27-20)23-17(24-19)10-16(25)12-3-2-4-14(21)9-12/h2-9,11,16,25H,10H2,1H3/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C]1=CC=C(C=[N]=1)C1=[N]=[C](=[N]=[C]2=C1SC=C2)C[C@H](c1cccc(c1)Cl)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755028
ChEMBL ID 3354758
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:29:24 (hh:mm:ss)

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