C17H23ClNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J91K
FormulaC17H23ClNO3
IUPAC InChI Key
YBOVIRXIBPOVLW-FZKCQIBNSA-N
IUPAC InChI
InChI=1S/C17H23ClNO3/c1-19-13-6-7-14(19)9-15(8-13)22-17(21)16(10-20)11-2-4-12(18)5-3-11/h2-5,13-16,19-20H,6-10H2,1H3/t13-,14+,15-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H](c1ccc(cc1)Cl)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[NH]2C
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1769270
ChEMBL ID 46188
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:38:26 (hh:mm:ss)

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