C13H15BrN4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XJDF
FormulaC13H15BrN4O3
IUPAC InChI Key
UWPJTBJKXNLTOH-PZWLIILKSA-N
IUPAC InChI
InChI=1S/C13H15BrN4O3/c1-17-12(20)16-10-9-7(5-13(10,17)21-2)18-6(11(19)15-9)3-4-8(18)14/h3-4,7,9-10H,5H2,1-2H3,(H,15,19)(H,16,20)/t7-,9-,10+,13+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@]12C[C@@H]3[C@H]([C@@H]2NC(=O)N1C)NC(=O)c1n3c(Br)cc1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371197
ChEMBL ID 1097932
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:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 0:46:06 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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