C14H15ClN2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XWLM
FormulaC14H15ClN2O
IUPAC InChI Key
PCXPWUYNPZGYRL-SUFRGBFDSA-N
IUPAC InChI
InChI=1S/C14H16ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h5,7,9,18H,1-4,6,16H2/b14-10+/t9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClC1=CCC2=[N]=C3[C@H](C2=C1)CCCC/C/3=C(\O)/N
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID461685
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 Time2 days, 14:56:06 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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