C16H25ClNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5934
FormulaC16H25ClNO
IUPAC InChI Key
LHORIJLLUVGECT-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C16H25ClNO/c1-5-6-10-14(18-16(2,3)4)15(19)12-8-7-9-13(17)11-12/h7-9,11,14H,5-6,10,18H2,1-4H3/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[C@H](C(=O)c1cccc(c1)Cl)[NH2]C(C)(C)C
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1713604
ChEMBL ID 576622
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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Current Processing StateCompleted
Total Processing Time1:56:05 (hh:mm:ss)

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