C17H18NO5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3V2J
FormulaC17H18NO5
IUPAC InChI Key
QAHYPGXGLUCIJJ-GZZJDILISA-N
IUPAC InChI
InChI=1S/C17H19NO5/c1-23-17(22)11-3-2-4-12(8-11)18-15(19)13-9-5-6-10(7-9)14(13)16(20)21/h2-4,8-10,13-14H,5-7H2,1H3,(H,18,19)(H,20,21)/t9-,10+,13+,14+/m0/s1
IUPAC Name
(1S,4R,5R,6R)-6-[(3-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-5-carboxylic acid
Common Name
Canonical SMILES (Daylight)
COC(=O)c1cccc(c1)NC(=O)[C@@H]1[C@H]2CC[C@@H]([C@H]1C(=O)O)C2
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1575430
ChEMBL ID 1374104
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 Time2:14:17 (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