C21H17BrN4O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VGFY
FormulaC21H17BrN4O3
IUPAC InChI Key
PUPCRRRSBUYJAD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17BrN4O3/c1-28-17-10-9-16(18-19(17)29-26-20(18)23)12-5-7-14(8-6-12)24-21(27)25-15-4-2-3-13(22)11-15/h2-11H,1H3,(H2,23,26)(H2,24,25,27)
IUPAC Name
1-[4-(3-amino-7-methoxy-1,2-benzoxazol-4-yl)phenyl]-3-(3-bromophenyl)urea
Common Name
Canonical SMILES (Daylight)
COc1ccc(c2c1onc2N)c1ccc(cc1)NC(=O)Nc1cccc(c1)Br
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1918161
ChEMBL ID 271381
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2:46:25 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use