C56H40O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IP0M
FormulaC56H40O8
IUPAC InChI Key
MUXFHDCZSBFVDV-HRDPQUPSSA-N
IUPAC InChI
InChI=1S/C56H40O8/c1-29-33-21-35-30(2)37-23-39-32(4)40-24-38-31(3)36-22-34(29)50-26-52(36)60-44-16-8-10-18-46(44)62-54(38)28-56(40)64-48-20-12-11-19-47(48)63-55(39)27-53(37)61-45-17-9-7-15-43(45)59-51(35)25-49(33)57-41-13-5-6-14-42(41)58-50/h5-32H,1-4H3/t29-,30+,31-,32+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1c2cc3c4cc2Oc2c(Oc5c1cc1c(c5)Oc5ccccc5Oc5c(C1C)cc1C(c6cc(C3C)c(cc6Oc3c(Oc1c5)cccc3)Oc1c(O4)cccc1)C)cccc2
Number of atoms104
Net Charge0
Forcefieldmultiple
Molecule ID438457
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:

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Data

Current Processing StateCompleted
Total Processing Time0:09:26 (hh:mm:ss)

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