[3-(trimethyl-λ5-azanyl)phenyl]N,N-dimethylcarbamate | C12H19N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S23G
FormulaC12H19N2O2
IUPAC InChI Key
PKLQFNLZRZOHKN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3
IUPAC Name
[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium
Common Name[3-(trimethyl-λ5-azanyl)phenyl]N,N-dimethylcarbamate
Canonical SMILES (Daylight)
O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C
Number of atoms35
Net Charge1
Forcefieldmultiple
Molecule ID303846
ChemSpider ID21490626
ChEMBL ID 278020
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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 6:03:06 (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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