C10H24N4O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TB2R
FormulaC10H24N4O2
IUPAC InChI Key
MQJRGTJKKHDDCF-YUMQZZPRSA-N
IUPAC InChI
InChI=1S/C10H24N4O2/c1-7(9(15)13-2)14-10(16)8(12)5-3-4-6-11/h7-8H,3-6H2,1-2,11-12H3,(H,13,15)(H,14,16)/t7-,8-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)NC)NC(=O)[C@H](CCCC[NH3])[NH3]
Number of atoms40
Net Charge2
Forcefieldmultiple
Molecule ID1193617
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 Time7:59:44 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (2)RMSD Matrix (2)

Previous Page Next Page

Similar compounds (1-1 of 1)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation