C42H49BCl4N4O6P | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F5M8
FormulaC42H49BCl4N4O6P
IUPAC InChI Key
GDPDPUKIYOLMON-COCZKOEFSA-N
IUPAC InChI
InChI=1S/C42H50BCl4N4O6P/c1-5-49(6-2)20-19-48-42(58(52,54-7-3)55-8-4)31-12-18-39-40(23-31)57-43(56-39)33-13-9-30(10-14-33)26-50-21-22-51(29-50)27-41(36-17-16-35(45)25-38(36)47)53-28-32-11-15-34(44)24-37(32)46/h9-18,21-25,41-42,48H,5-8,19-20,26-29H2,1-4H3/t41-,42-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOP(=O)([C@@H](c1ccc2c(c1)OB(O2)c1ccc(cc1)C[n+]1ccn(c1)C[C@@H](c1ccc(cc1Cl)Cl)OCc1ccc(cc1Cl)Cl)NCCN(CC)CC)OCC
Number of atoms107
Net Charge1
Forcefieldmultiple
Molecule ID1249909
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 Time0:12:05 (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