C55H86N17O21S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0OEA
FormulaC55H86N17O21S3
IUPAC InChI Key
CCTZJHMXNCGJOZ-CKNVTCKOSA-N
IUPAC InChI
InChI=1S/C55H90N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,19-26,29-30,34-43,53-54,65,73-75,77-81H,7-13,15-18,58,64H2,1-6,56H3,(H2,57,76)(H2,59,82)(H2,60,88)(H,62,84)(H,63,85)(H,66,87)(H,70,83)(H,71,86)/t20?,21-,22+,23+,24-,25-,26?,29-,30+,34-,35+,36-,37-,38+,39+,40-,41-,42-,43+,53+,54+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]([C@@H](C(=O)N[C@H]([C@@H]([C@H](C(=O)N[C@@H](C(=O)NCCC2=[N]=C(CS2)C2=[N]=C(CS2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)C2=[N]=[C](=[N]=C([C@H]2C)N)[C@@H](CC(=O)N)[NH2+]C[C@H](C(=O)N)[NH3+])[C@@H]2NC=[N]=C2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O)OC(=O)N)O
Number of atoms182
Net Charge3
Forcefieldmultiple
Molecule ID330503
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 Time1:16:19 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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