C32H27N2O9S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)729V
FormulaC32H27N2O9S2
IUPAC InChI Key
BJBKSQNKQCFQJN-SFTDATJTSA-N
IUPAC InChI
InChI=1S/C32H28N2O9S2/c35-23(27-25-26(43-14-13-42-25)29(45-27)28-24-22(17-44-28)40-11-12-41-24)31(37)33-20(15-18-7-3-1-4-8-18)30(36)34-21(32(38)39)16-19-9-5-2-6-10-19/h1-10,17,20-21H,11-16H2,(H,33,37)(H,34,36)(H,38,39)/t20-,21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H](NC(=O)C(=O)c1sc(c2c1OCCO2)c1scc2c1OCCO2)Cc1ccccc1)N[C@H](C(=O)[O-])Cc1ccccc1
Number of atoms72
Net Charge-1
Forcefieldmultiple
Molecule ID701561
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:

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 Time0:11:04 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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