C18H23ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QEKJ
FormulaC18H23ClNO2
IUPAC InChI Key
VDRXROHMLIEHGI-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C18H23ClNO2/c1-13(2)20-11-17(21)12-22-18-9-5-15(6-10-18)14-3-7-16(19)8-4-14/h3-10,13,17,21H,11-12,20H2,1-2H3/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H](COc1ccc(cc1)c1ccc(cc1)Cl)C[NH2]C(C)C
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1826001
ChEMBL ID 3302840
Visibility Public
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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 Time2:02:13 (hh:mm:ss)

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