C15H22ClN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MBFG
FormulaC15H22ClN3O2
IUPAC InChI Key
SDGZURWWSWFMPL-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C15H22ClN3O2/c1-10(2)9-13(19-15(17)21)14(20)18-8-7-11-3-5-12(16)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,18,20)(H3,17,19,21)/t13-/m1/s1
IUPAC Name
(2R)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-4-methylpentanamide
Common Name
Canonical SMILES (Daylight)
CC(C[C@H](C(=O)NCCc1ccc(cc1)Cl)NC(=O)N)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734385
ChEMBL ID 1704213
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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Data

Current Processing StateCompleted
Total Processing Time1:46:24 (hh:mm:ss)

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