C17H17I2N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QFEX
FormulaC17H17I2N3
IUPAC InChI Key
IOUIVNZXGSRSKD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H17I2N3/c1-20(2)17-21-10-12-8-14(19)4-6-16(12)22(17)9-11-7-13(18)3-5-15(11)21/h3-8,17H,9-10H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(C1N2Cc3c(N1Cc1c2ccc(c1)I)ccc(c3)I)C
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763369
ChEMBL ID 3329329
Visibility Public
Molecule Tags

Format

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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 Time11:08:19 (hh:mm:ss)

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