C10H11NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G5U4
FormulaC10H11NO2
IUPAC InChI Key
WHRYLXXHLFPFNZ-KVFPUHGPSA-N
IUPAC InChI
InChI=1S/C10H11NO2/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13/h2-3,5-8H,4H2,1H3/t5-,6+,7-,8+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2C=C1
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID714693
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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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) 2000 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 Time1:34:30 (hh:mm:ss)

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Calculated Solvation Free Energy

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