4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl2-furoate | C17H12O5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OS7H
FormulaC17H12O5
IUPAC InChI Key
XPHAPQDWSYYERN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12O5/c18-16-13-4-1-3-11(13)12-7-6-10(9-15(12)22-16)21-17(19)14-5-2-8-20-14/h2,5-9H,1,3-4H2
IUPAC Name
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) furan-2-carboxylate
Common Name4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl2-furoate
Canonical SMILES (Daylight)
o1cccc1C(=O)Oc1ccc2c(c1)oc(=O)c1CCCc21
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID282510
ChemSpider ID626918
ChEMBL ID 1445796
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 Time34 days, 22:59:59 (hh:mm:ss)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation