C28H32NO11 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8XUA
FormulaC28H32NO11
IUPAC InChI Key
DZVLPVPEOVIZON-IUAQMURNSA-N
IUPAC InChI
InChI=1S/C28H32NO11/c1-11-23(32)15(29)6-18(39-11)40-16-8-28(37,17(31)9-30)7-14-20(16)27(36)22-21(25(14)34)24(33)13-5-3-4-12(10-38-2)19(13)26(22)35/h3-5,11,15-16,18,23,30,32,34,36-37H,6-10H2,1-2,29H3/t11-,15-,16-,18-,23+,28+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@H](O[C@@H]1C[C@@H]([NH3])[C@H]([C@H](O1)C)O)C[C@](C2)(O)C(=O)CO
Number of atoms72
Net Charge1
Forcefieldmultiple
Molecule ID327639
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:04:04 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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