C11H16N4O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1OS6
FormulaC11H16N4O4
IUPAC InChI Key
MUSWLCRYDREIBQ-RCOVLWMOSA-N
IUPAC InChI
InChI=1S/C11H18N4O4/c1-6(14-7(2)16)10(17)15-9(11(18)19)3-8-4-12-5-13-8/h4,6,9,12-13H,3,5H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t6-,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)Cc1c[nH]c[nH+]1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID1190222
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 Time5:12:09 (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