C11H13BrN4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MPUB
FormulaC11H13BrN4O4
IUPAC InChI Key
AXEZMTDKMZNJFC-SKZSKNNZSA-N
IUPAC InChI
InChI=1S/C11H14BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5-8,11,17-19H,2,13H2/t5-,6?,7+,8+,11+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=C(C2=[C]1=[N]=[CH]=[N]=C2N)Br
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID233245
ChEMBL ID 141606
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time30 days, 1:33:59 (hh:mm:ss)

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