N-[(9-Methyl-9H-carbazol-3-yl)methyl]acetamide | C16H16N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)W4VX
FormulaC16H16N2O
IUPAC InChI Key
MNYCDKPEAONBQK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N2O/c1-11(19)17-10-12-7-8-16-14(9-12)13-5-3-4-6-15(13)18(16)2/h3-9H,10H2,1-2H3,(H,17,19)
IUPAC Name
N-[(9-methylcarbazol-3-yl)methyl]acetamide
Common NameN-[(9-Methyl-9H-carbazol-3-yl)methyl]acetamide
Canonical SMILES (Daylight)
CC(=O)NCc1ccc2c(c1)c1ccccc1n2C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306539
ChemSpider ID8530309
ChEMBL ID 64014
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, 6:44:47 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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