1-[(1R)-1-(Chloromethyl)-5-hydroxy-1,2-dihydro-3H-benzo[e]indol-3-yl]ethanone | C15H14ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JWAM
FormulaC15H14ClNO2
IUPAC InChI Key
IFNKDBIAQKICQV-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C15H14ClNO2/c1-9(18)17-8-10(7-16)15-12-5-3-2-4-11(12)14(19)6-13(15)17/h2-6,10,19H,7-8H2,1H3/t10-/m0/s1
IUPAC Name
1-[(1R)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]ethanone
Common Name1-[(1R)-1-(Chloromethyl)-5-hydroxy-1,2-dihydro-3H-benzo[e]indol-3-yl]ethanone
Canonical SMILES (Daylight)
ClC[C@H]1CN(c2c1c1ccccc1c(c2)O)C(=O)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID230729
ChemSpider ID9922501
ChEMBL ID 66736
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, 6:32:12 (hh:mm:ss)

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