C25H24Cl2N2O7S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KYMH
FormulaC25H24Cl2N2O7S
IUPAC InChI Key
IXEYHLHOLROZNK-BOLWVKMUSA-N
IUPAC InChI
InChI=1S/C25H24Cl2N2O7S/c26-17-10-5-11-19(20(17)27)37(34,35)28-13-18-22(30)23(31)21(25(33)36-18)29-24(32)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-12,18,21-23,25,28,30-31,33H,13H2,(H,29,32)/t18-,21-,22-,23-,25-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1O[C@H](CN[S+2](=[O-])(=[O-])c2cccc(c2Cl)Cl)[C@H]([C@@H]([C@H]1NC(=O)c1cccc(c1)c1ccccc1)O)O
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID569492
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 Time0:04:04 (hh:mm:ss)

Other conformers for this molecule (1-5 of 5)

Compare All Topologies (6)RMSD Matrix (6)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
569787 C25H24Cl2N2O7S - 61 0 ATB N/A Compare with
571300 C25H24Cl2N2O7S - 61 0 ATB N/A Compare with
569491 C25H24Cl2N2O7S - 61 0 ATB N/A Compare with
571299 C25H24Cl2N2O7S - 61 0 ATB N/A Compare with
571487 C25H24Cl2N2O7S - 61 0 ATB N/A Compare with
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Similar compounds (1-5 of 5)

Molid  Formula  Iupac  Atoms  Charge  Curation 
571300 C25H24Cl2N2O7S - 61 0 ATB
569787 C25H24Cl2N2O7S - 61 0 ATB
571487 C25H24Cl2N2O7S - 61 0 ATB
571299 C25H24Cl2N2O7S - 61 0 ATB
569491 C25H24Cl2N2O7S - 61 0 ATB
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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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