(2E)-N-Hydroxy-N-methyl-3-(10H-phenoxazin-2-yl)acrylamide | C16H14N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TQTY
FormulaC16H14N2O3
IUPAC InChI Key
TZFULZHQWFXYCG-VQHVLOKHSA-N
IUPAC InChI
InChI=1S/C16H14N2O3/c1-18(20)16(19)9-7-11-6-8-15-13(10-11)17-12-4-2-3-5-14(12)21-15/h2-10,17,20H,1H3/b9-7+
IUPAC Name
Common Name(2E)-N-Hydroxy-N-methyl-3-(10H-phenoxazin-2-yl)acrylamide
Canonical SMILES (Daylight)
O=C(N(O)C)/C=C/c1ccc2c(c1)Nc1c(O2)cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303784
ChemSpider ID23111955
ChEMBL ID 12361
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 17:40:11 (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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