C42H18O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KDH8
FormulaC42H18O6
IUPAC InChI Key
ZVXFFKQVLCVCHF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C42H18O6/c43-37-25-7-1-19-13-31(25)33-15-21(3-9-27(33)38(37)44)23-5-11-29-35(17-23)36-18-24(6-12-30(36)42(48)41(29)47)22-4-10-28-34(16-22)32-14-20(19)2-8-26(32)39(45)40(28)46/h1-18H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1c2ccc3cc2c2c(C1=O)ccc(c2)c1ccc2c(c1)c1cc(c4cc5c6cc3ccc6C(=O)C(=O)c5cc4)ccc1C(=O)C2=O
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID310453
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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 Time0:04:03 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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