C17H17NO7 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PT7Q
FormulaC17H17NO7
IUPAC InChI Key
MSBZDDVFLOZVKG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H17NO7/c1-22-14-8(19)6-5-7-10(14)18-11-9(12(7)20)13(21)16(24-3)17(25-4)15(11)23-2/h5-6,19-21H,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(OC)c(OC)c2=[N]=[C]3=C(OC)C(=CC=C3C(=c2c1O)O)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402172
ChEMBL ID 420985
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 Time3:28:50 (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