Acetamide | C2H5NO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_I0X
FormulaC2H5NO
IUPAC InChI Key
DLFVBJFMPXGRIB-ZZOWFUDINA-N
IUPAC InChI
InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2
IUPAC Name
ACETAMIDE
Common NameAcetamide
Canonical SMILES (Daylight)
NC(=O)C
Number of atoms9
Net Charge0
Forcefieldmultiple
Molecule ID33
ChemSpider ID173
ChEMBL ID 16081
Visibility Public
Molecule Tags amide ATB3.0 validation Boulanger et al. Dodda et al. Gerber Marenich et al. Mobley et al. Shivakumar et al.

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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Fragment-Based Charges

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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 Time10 days, 14:24:37 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

Similar compounds (1-2 of 2)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
32826 C2H5NO ACETAMIDE 9 0 ATB
102066 C2H5NO ACETAMIDE 9 0 ATB ΔGHyd
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Experimental Solvation Free Energies (1-7 of 7)

Calculated Solvation Free Energy

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