C17H14O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)K4PC
FormulaC17H14O4
IUPAC InChI Key
QYSUIQOXJKYHIV-CCAGOZQPSA-N
IUPAC InChI
InChI=1S/C17H14O4/c18-13-7-5-12(6-8-13)3-1-2-4-16(20)15-10-9-14(19)11-17(15)21/h1-11,18-19,21H/b3-1-,4-2-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)/C=C\C=C/C(=O)c1ccc(cc1O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID714630
Tautomer Group IDNone
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 Time5:58:03 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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