C16H17N3O8 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q2VO
FormulaC16H17N3O8
IUPAC InChI Key
AYAPRPOEVXFAKN-IACUBPJLSA-N
IUPAC InChI
InChI=1S/C16H18N3O8/c20-7-13-11(21)5-14(27-13)18-6-12(15(22)17-16(18)23)26-8-9-1-3-10(4-2-9)19(24)25/h1-4,6,11,13-14,20-21H,5,7-8H2,(H,24,25)(H,17,22,23)/t11-,13+,14+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(OCc2ccc(cc2)[N+](=O)[O-])c(=O)[nH]c1=O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825292
ChEMBL ID 3249380
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 Time2:04:04 (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