3-(4-Piperidinyl)-1H-indole-5-carboxamide | C14H17N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V2OM
FormulaC14H17N3O
IUPAC InChI Key
DRVXDHFVKADYKC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H17N3O/c15-14(18)10-1-2-13-11(7-10)12(8-17-13)9-3-5-16-6-4-9/h1-2,7-9,16-17H,3-6H2,(H2,15,18)
IUPAC Name
3-piperidin-4-yl-1H-indole-5-carboxamide
Common Name3-(4-Piperidinyl)-1H-indole-5-carboxamide
Canonical SMILES (Daylight)
NC(=O)c1cc2c(cc1)[nH]cc2C1CCNCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303885
ChemSpider ID14012117
ChEMBL ID 15383
Visibility Public
Molecule Tags

Format

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, 9:20:41 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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