C43H44N2O8 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OLJC
FormulaC43H44N2O8
IUPAC InChI Key
FYJATWVLPDIBGV-RUZDIDTESA-N
IUPAC InChI
InChI=1S/C43H44N2O8/c1-2-3-4-7-12-25(13-8-5-9-14-34(46)47)45-42(52)32-22-18-28-26-16-20-30-38-31(41(51)44(40(30)50)24-11-6-10-15-35(48)49)21-17-27(36(26)38)29-19-23-33(43(45)53)39(32)37(28)29/h16-23,25H,2-15,24H2,1H3,(H,46,47)(H,48,49)/t25-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCCCC[C@@H](CCCCCC)n1c(=O)c2c3c(c1=O)ccc1c4c5c6c(ccc5c(c31)cc2)c(=O)n(c(=O)c6cc4)CCCCCC(=O)O
Number of atoms97
Net Charge0
Forcefieldmultiple
Molecule ID1741571
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 Time0:06:05 (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