C18H22Cl2NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DK15
FormulaC18H22Cl2NO
IUPAC InChI Key
UCSWUXDDZREMNV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H22Cl2NO/c1-2-3-12-21-13-18(22,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,22H,2-3,12-13,21H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[NH2]CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1713759
ChEMBL ID 584841
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:48:03 (hh:mm:ss)

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