C16H22ClN3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MSQX
FormulaC16H22ClN3OS
IUPAC InChI Key
JJXLXZXTPJZPFL-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C16H22ClN3OS/c1-10-5-6-12(7-13(10)17)18-14(21)9-20-11(2)8-16(3,4)19-15(20)22/h5-7,11H,8-9H2,1-4H3,(H,18,21)(H,19,22)/t11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CN1[C@H](C)CC(N=C1S)(C)C)Nc1ccc(c(c1)Cl)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801116
ChEMBL ID 1510443
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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Current Processing StateCompleted
Total Processing Time3:04:24 (hh:mm:ss)

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