6-(2-Chlorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine | C17H12ClIN4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0DBB
FormulaC17H12ClIN4
IUPAC InChI Key
INLUTJZUAVZLPI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12ClIN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)18)13-8-11(19)6-7-15(13)23(10)16/h2-8H,9H2,1H3
IUPAC Name
6-(2-chlorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Common Name6-(2-Chlorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Canonical SMILES (Daylight)
Ic1ccc2c(c1)C(=NCc1nnc(n21)C)c1c(Cl)cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304112
ChemSpider ID14594858
ChEMBL ID 20914
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:33:19 (hh:mm:ss)

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