C18H22ClN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LYOE
FormulaC18H22ClN2O3S
IUPAC InChI Key
BMYVGHHQGCCLGM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H22ClN2O3S/c1-13-10-15(19)4-6-17(13)24-18-7-5-16(11-14(18)12-20-2)21-8-3-9-25(21,22)23/h4-7,10-11H,3,8-9,12,20H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH2]Cc1cc(ccc1Oc1ccc(cc1C)Cl)N1CCCS1(=O)=O
Number of atoms47
Net Charge1
Forcefieldmultiple
Molecule ID1918014
ChEMBL ID 403090
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:10:48 (hh:mm:ss)

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