C53H52N2O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0JZ1
FormulaC53H52N2O4
IUPAC InChI Key
NLTJWOFUHRIXHK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C53H52N2O4/c1-3-5-7-10-14-36(15-11-8-6-4-2)55-52(58)39-26-31-18-17-30-24-34-25-35-29-54(23-13-9-12-16-41(56)57)28-33-20-22-37-38-21-19-32-27-40(53(55)59)47(39)50-44(31)43(30)51(49(38)45(32)50)46(34)48(37)42(33)35/h17-22,24-27,36H,3-16,23,28-29H2,1-2H3,(H,56,57)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCC(n1c(=O)c2cc3ccc4c5c3c3c2c(c1=O)cc1c3c2c5c3c(c4)cc4c5c3c(c2cc1)ccc5CN(C4)CCCCCC(=O)O)CCCCCC
Number of atoms111
Net Charge0
Forcefieldmultiple
Molecule ID1741514
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 Time0:06:01 (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