C18H18O7 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)479B
FormulaC18H18O7
IUPAC InChI Key
JAICSOGYASYZMJ-WMZOPIPTSA-N
IUPAC InChI
InChI=1S/C18H18O7/c1-8-4-10-11(6-12-14(19)5-9(2)25-17(12)22)15(20)18(3,23)16(21)13(10)7-24-8/h4-5,7,16,19,21,23H,6H2,1-3H3/t16-,18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=CC2=C(Cc3c(O)cc(oc3=O)C)C(=O)[C@]([C@H](C2=CO1)O)(C)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755174
ChEMBL ID 3358715
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 Time3:38:03 (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