C31H35N2O12S4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RGRC
FormulaC31H35N2O12S4
IUPAC InChI Key
FCHHMPVZCGENDG-BXSWAJMOSA-N
IUPAC InChI
InChI=1S/C31H48N2O12S4/c1-30(2)24-20-22(48(40,41)42)12-14-26(24)32(16-8-18-46(34,35)36)28(30)10-6-5-7-11-29-31(3,4)25-21-23(49(43,44)45)13-15-27(25)33(29)17-9-19-47(37,38)39/h5-7,10-15,20-21,28,34-45H,8-9,16-19H2,1-4H3/b7-5+,10-6+,29-11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OS(O)(O)CCCN1[C@@H](/C=C/C=C/C=C/2\C(C)(c3c(N2CCCS(O)(O)O)ccc(c3)S(O)(O)O)C)C(C)(c2c1ccc(c2)S(O)(O)O)C
Number of atoms84
Net Charge-3
Forcefieldmultiple
Molecule ID309742
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 Time0:04:11 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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