C17H30N4O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VROT
FormulaC17H30N4O4
IUPAC InChI Key
JDEYSJYNAUNBQX-BFVVBRNTSA-N
IUPAC InChI
InChI=1S/C17H30N4O4/c1-6-7-8-9-10-14(17(25)20-11(2)15(23)18-5)21-16(24)12(3)19-13(4)22/h6-7,11-12,14H,8-10H2,1-5H3,(H,18,23)(H,19,22)(H,20,25)(H,21,24)/b7-6+/t11-,12-,14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C=C/CCC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID365229
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 Time0:07:15 (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