C15H14Br2N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5HX4
FormulaC15H14Br2N2O2
IUPAC InChI Key
VZXKLYSACHGRDW-YVDDKPQSSA-N
IUPAC InChI
InChI=1S/C15H15Br2N2O2/c1-6-3-2-4-9(18-6)19-14(20)10-7-5-8(11(10)15(19)21)13(17)12(7)16/h2,4,7-8,10-13H,3,5H2,1H3/t7-,8+,10+,11-,12-,13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=[N]=C(C=CC1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1[C@H](Br)[C@H]([C@@H]2C1)Br
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323702
ChEMBL ID 1416458
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 17:50:18 (hh:mm:ss)

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