C20H15ClN2O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KTKK
FormulaC20H15ClN2O3S2
IUPAC InChI Key
FCOZDADWLVPQAM-VHEBQXMUSA-N
IUPAC InChI
InChI=1S/C20H17ClN2O3S2/c21-17-7-6-16(28-17)19(24)18(23-8-2-1-3-9-23)20(27)22-11-13-4-5-14-15(10-13)26-12-25-14/h2-10,24H,1,11-12H2,(H,22,27)/b19-18+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(s1)/C(=C(\N1C=CCC=C1)/C(=S)NCc1ccc2OCOc2c1)/O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727217
ChEMBL ID 1493837
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 Time3:36:26 (hh:mm:ss)

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