N-Vinylcaprolactam | C8H13NO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z4VF
FormulaC8H13NO
IUPAC InChI Key
JWYVGKFDLWWQJX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2
IUPAC Name
1-ethenylazepan-2-one
Common NameN-Vinylcaprolactam
Canonical SMILES (Daylight)
C=CN1CCCCCC1=O
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID701545
ChemSpider ID67772
ChEMBL ID 3188330
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 Time11:06:24 (hh:mm:ss)

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Calculated Solvation Free Energy

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