C17H17ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F1VS
FormulaC17H17ClN3O
IUPAC InChI Key
HDBXAVYYGFJNFM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18ClN3O/c1-11(2)14-8-12-5-7-21(16(12)9-15(14)18)17(22)20-13-4-3-6-19-10-13/h3-4,6,8-11H,5,7H2,1-2H3,(H,20,22)
IUPAC Name
6-chloro-5-propan-2-yl-N-pyridin-3-yl-2,3-dihydroindole-1-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(N1CCc2c1cc(Cl)c(c2)C(C)C)Nc1cccnc1
Number of atoms39
Net Charge-1
Forcefieldmultiple
Molecule ID1164164
ChEMBL ID 43633
Visibility Public
Molecule Tags

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 Time2:48:05 (hh:mm:ss)

Similar compounds (1-1 of 1)

Molid  Formula > Iupac  Atoms  Charge  Curation 
1164163 C17H18ClN3O 6-chloro-5-propan-2- ... 40 0 ATB
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Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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Calculated Solvation Free Energy

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