C17H21IN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3KEX
FormulaC17H21IN3O2
IUPAC InChI Key
FAJOBMUTRDKTGA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H22IN3O2/c1-23-15-11-13(10-14(18)17(15)22)12-20-6-8-21(9-7-20)16-4-2-3-5-19-16/h2-3,5,10-11,20,22H,4,6-9,12H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(C[NH]2CCN(CC2)C2=[N]=CC=CC2)cc(c1O)I
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1713789
ChEMBL ID 603026
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 Time1:53:17 (hh:mm:ss)

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