C18H22ClNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WDS9
FormulaC18H22ClNO
IUPAC InChI Key
NDXQFDNBHFNZBC-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C18H22ClNO/c1-2-3-4-6-12-7-5-8-15-17(12)20-16-11-13(19)9-10-14(16)18(15)21/h9-12H,2-8H2,1H3,(H,20,21)/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@H]1CCCc2c1[nH]c1cc(Cl)ccc1c2=O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713753
ChEMBL ID 604155
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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Data

Current Processing StateCompleted
Total Processing Time1:56:03 (hh:mm:ss)

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