C17H23Cl2NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YSX1
FormulaC17H23Cl2NO
IUPAC InChI Key
KDJMOSOAOJQOSO-QEORTHHSSA-N
IUPAC InChI
InChI=1S/C17H23Cl2NO/c1-2-17(21)7-8-20-11-12(3-5-14(20)10-17)15-6-4-13(18)9-16(15)19/h4,6,9,12,14,21H,2-3,5,7-8,10-11H2,1H3/t12-,14+,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@]1(O)CCN2[C@@H](C1)CC[C@@H](C2)c1ccc(cc1Cl)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769383
ChEMBL ID 49100
Visibility Public
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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 Time1:46:02 (hh:mm:ss)

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