C51H64N4O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O4D1
FormulaC51H64N4O
IUPAC InChI Key
XYDNFAPLFUNTPF-DNEXOXFOSA-N
IUPAC InChI
InChI=1S/C51H65N4O/c1-50(2)45(54(5)43-29-27-39-20-10-12-22-41(39)48(43)50)31-25-37-18-17-19-38(36-37)26-32-46-51(3,4)49-42-23-13-11-21-40(42)28-30-44(49)55(46)35-16-8-9-24-47(56)53-34-15-7-6-14-33-52/h10-13,20-23,25-32,36,46H,6-9,14-19,24,33-35H2,1-5,52H3,(H,53,56)/b32-26+,37-25+,45-31+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3+]CCCCCCNC(=O)CCCCCN1c2ccc3c(c2C([C@@H]1/C=C/C1=C/C(=C/C=C\2/N(C)c4c(C2(C)C)c2ccccc2cc4)/CCC1)(C)C)cccc3
Number of atoms120
Net Charge2
Forcefieldmultiple
Molecule ID2048795
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 Time0:06:57 (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