C18H21NO6 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6WT2
FormulaC18H21NO6
IUPAC InChI Key
RQEQUHUSIBETKG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H21NO6/c1-21-13-8-11(12(19)9-14(13)22-2)17(20)10-6-15(23-3)18(25-5)16(7-10)24-4/h6-9H,19H2,1-5H3
IUPAC Name
(2-amino-4,5-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
Common Name
Canonical SMILES (Daylight)
COc1cc(N)c(cc1OC)C(=O)c1cc(OC)c(c(c1)OC)OC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907803
ChEMBL ID 85642
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 Time2:13:03 (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