C18H17BrN4O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BDT1
FormulaC18H17BrN4O3
IUPAC InChI Key
SENMBKPWSJVPSC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17BrN4O3/c1-25-15-8-3-11(10-16(15)26-2)9-14-17(24)21-18(23-22-14)20-13-6-4-12(19)5-7-13/h3-8,10,20,23H,9H2,1-2H3
IUPAC Name
3-[(4-bromophenyl)amino]-6-[(3,4-dimethoxyphenyl)methyl]-2H-1,2,4-triazin-5-one
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1OC)CC1=NNC(=[N]=[C]1=O)Nc1ccc(cc1)Br
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741562
ChEMBL ID 1976372
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 Time4:26:05 (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