C17H20ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J64M
FormulaC17H20ClN3O
IUPAC InChI Key
VPALCMIVSUMODA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,19-20,22H,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc2c(c1)[nH]n([nH]2)c1cc(C)cc(c1O)C(C)(C)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID606869
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time2:38:41 (hh:mm:ss)

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