C48H97N7O17S3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DBC9
FormulaC48H97N7O17S3
IUPAC InChI Key
ANBMKNVSXSRJKH-NMNXPSAJSA-N
IUPAC InChI
InChI=1S/C48H106N7O17S3/c1-45(2)31-41(51-43(58)71-26-20-54(8,17-23-57)14-11-29-74(63,64)65)33-48(6,36-45)38-50-40-70-25-19-55(9,15-12-30-75(66,67)68)21-27-72-44(59)52-42-32-46(3,4)35-47(5,34-42)37-49-39-69-24-18-53(7,16-22-56)13-10-28-73(60,61)62/h41-42,49-50,56-57,60-68H,10-40H2,1-9H3,(H,51,58)(H,52,59)/t41-,42-,47+,48-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCC[N](CCCS(O)(O)O)(CCOCNC[C@]1(C)C[C@@H](NC(=O)OCC[N](CCCS(O)(O)O)(CCOCNC[C@@]2(C)C[C@@H](NC(=O)OCC[N](CCCS(O)(O)O)(CCO)C)CC(C2)(C)C)C)CC(C1)(C)C)C
Number of atoms172
Net Charge0
Forcefieldmultiple
Molecule ID719552
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 Time0:58:59 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation