1-(5-Chloro-1H-indol-3-yl)-3-(hydroxyamino)acetone | C11H11ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NMJX
FormulaC11H11ClN2O2
IUPAC InChI Key
MYXKSLVPRCMZIE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H11ClN2O2/c12-8-1-2-11-10(4-8)7(5-13-11)3-9(15)6-14-16/h1-2,4-5,13-14,16H,3,6H2
IUPAC Name
Common Name1-(5-Chloro-1H-indol-3-yl)-3-(hydroxyamino)acetone
Canonical SMILES (Daylight)
ONCC(=O)Cc1c[nH]c2c1cc(Cl)cc2
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID115829
ChemSpider ID23278403
ChEMBL ID 373863
Visibility Public
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Format

Molecular Dynamics (MD) Files

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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 Time4:58:13 (hh:mm:ss)

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