C14H16N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I7Q5
FormulaC14H16N2O
IUPAC InChI Key
VNDLFLVGQDYAQO-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C14H16N2O/c1-3-7-13-12-9-6-5-8-11(12)10-15-16(13)14(17)4-2/h4-6,8-10,13H,2-3,7H2,1H3/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1N(N=Cc2c1cccc2)C(=O)C=C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249675
ChEMBL ID 1652302
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 Time18:09:11 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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