C88H136N14 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SW42
FormulaC88H136N14
IUPAC InChI Key
HNGLEZSWPKGDIU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C88H144N14/c1-2-32-81(31-1)73-89-47-19-57-99(58-20-48-90-74-82-33-3-4-34-82)69-27-65-97(66-28-70-100(59-21-49-91-75-83-35-5-6-36-83)60-22-50-92-76-84-37-7-8-38-84)55-17-18-56-98(67-29-71-101(61-23-51-93-77-85-39-9-10-40-85)62-24-52-94-78-86-41-11-12-42-86)68-30-72-102(63-25-53-95-79-87-43-13-14-44-87)64-26-54-96-80-88-45-15-16-46-88/h1-16,31-46,81-96H,17-30,47-80H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C(CN(CCCN(CCCNC[C@@H]1C=CC=C1)CCCNC[C@@H]1C=CC=C1)CCCN(CCCNC[C@@H]1C=CC=C1)CCCNC[C@@H]1C=CC=C1)CCN(CCCN(CCCNC[C@@H]1C=CC=C1)CCCNC[C@@H]1C=CC=C1)CCCN(CCCNC[C@@H]1C=CC=C1)CCCNC[C@@H]1C=CC=C1
Number of atoms238
Net Charge-8
Forcefieldmultiple
Molecule ID25695
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 Time3:41:06 (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