C18H18BrClN2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QZY1
FormulaC18H18BrClN2O2S
IUPAC InChI Key
XAIGXXBVAAGPCS-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C18H18BrClN2O2S/c1-18(2)9-11-7-12(20)3-4-13(11)16(22-18)21-14(17(23)24)8-10-5-6-25-15(10)19/h3-7,14H,8-9H2,1-2H3,(H,21,22)(H,23,24)/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H](Cc1ccsc1Br)NC1=NC(C)(C)Cc2c1ccc(c2)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748919
ChEMBL ID 2380808
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 Time2:40:06 (hh:mm:ss)

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