C18H16O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6X72
FormulaC18H16O3
IUPAC InChI Key
QQHDGEXYEXPDLG-QKVOYMTASA-N
IUPAC InChI
InChI=1S/C18H16O3/c1-21-17-11-9-14(10-12-17)5-2-3-8-18(20)15-6-4-7-16(19)13-15/h2-13,19H,1H3/b5-2+,8-3+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)/C=C/C=C/C(=O)c1cccc(c1)O
Number of atoms37
Net Charge0
Forcefieldmultiple
Molecule ID714585
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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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.
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Data

Current Processing StateCompleted
Total Processing Time9:28:35 (hh:mm:ss)

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