C24H23O9S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8MQN
FormulaC24H23O9S3
IUPAC InChI Key
TTXHLBRLOCKOKF-DYESRHJHSA-N
IUPAC InChI
InChI=1S/C24H32O9S3/c1-17(19-6-12-23(13-7-19)35(28,29)30)16-21(20-8-14-24(15-9-20)36(31,32)33)5-2-18-3-10-22(11-4-18)34(25,26)27/h3-4,6-15,17,21,25-33H,2,5,16H2,1H3/t17-,21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])CCc1ccc(cc1)S(O)(O)[O-]
Number of atoms59
Net Charge-3
Forcefieldmultiple
Molecule ID611943
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 Time0:04:21 (hh:mm:ss)

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Calculated Solvation Free Energy

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