4-Bromo-N-(4-iodobenzoyl)phenylalanine | C16H13BrINO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)E49N
FormulaC16H13BrINO3
IUPAC InChI Key
BCGKXGQZPPCQNA-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C16H13BrINO3/c17-12-5-1-10(2-6-12)9-14(16(21)22)19-15(20)11-3-7-13(18)8-4-11/h1-8,14H,9H2,(H,19,20)(H,21,22)/t14-/m1/s1
IUPAC Name
Common Name4-Bromo-N-(4-iodobenzoyl)phenylalanine
Canonical SMILES (Daylight)
Brc1ccc(cc1)C[C@H](C(=O)O)NC(=O)c1ccc(cc1)I
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335307
ChemSpider ID298634
ChEMBL ID 1969799
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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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) 1000 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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time19:51:40 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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