N-[2-(2-Methyl-1H-indol-1-yl)ethyl]propanamide | C14H18N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CGTY
FormulaC14H18N2O
IUPAC InChI Key
XPSXNFMXKDKSLZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H18N2O/c1-3-14(17)15-8-9-16-11(2)10-12-6-4-5-7-13(12)16/h4-7,10H,3,8-9H2,1-2H3,(H,15,17)
IUPAC Name
N-[2-(2-methylindol-1-yl)ethyl]propanamide
Common NameN-[2-(2-Methyl-1H-indol-1-yl)ethyl]propanamide
Canonical SMILES (Daylight)
CCC(=O)NCCn1c(C)cc2c1cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326141
ChemSpider ID3841791
ChEMBL ID 1488720
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:38:16 (hh:mm:ss)

ATB Pipeline Setting

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