C14H13BrN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DCLA
FormulaC14H13BrN2O2
IUPAC InChI Key
MQERQQAMELXEAX-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C14H13BrN2O2/c1-14(10-3-5-11(15)6-4-10)9-12(18)17(13(14)19)8-2-7-16/h3-6H,2,8-9H2,1H3/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CCCN1C(=O)C[C@@](C1=O)(C)c1ccc(cc1)Br
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID227007
ChEMBL ID 3465642
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 day, 11:17:12 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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