olmelin | C16H12O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZCH0
FormulaC16H12O5
IUPAC InChI Key
WUADCCWRTIWANL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
IUPAC Name
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
Common Nameolmelin
Canonical SMILES (Daylight)
COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID2051381
ChemSpider ID4444068
ChEMBL ID 131921
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 (ωB97X/6-31G*) DFT (ωB97X/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:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 7:31:09 (hh:mm:ss)

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