C31H49N9O15S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KJQ4
FormulaC31H49N9O15S
IUPAC InChI Key
MBCNNKQVFZGEGM-MZZJVSOUSA-N
IUPAC InChI
InChI=1S/C31H49N9O15S/c1-12(2)23-30(54)36-16(9-41)25(49)32-7-19(43)34-14(5-21(45)46)27(51)38-18(11-56)29(53)40-24(13(3)4)31(55)37-17(10-42)26(50)33-8-20(44)35-15(6-22(47)48)28(52)39-23/h12-18,23-24,41-42,56H,5-11H2,1-4H3,(H,32,49)(H,33,50)(H,34,43)(H,35,44)(H,36,54)(H,37,55)(H,38,51)(H,39,52)(H,40,53)(H,45,46)(H,47,48)/t14-,15+,16-,17-,18-,23+,24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CO)CC(=O)O
Number of atoms105
Net Charge0
Forcefieldmultiple
Molecule ID309582
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.

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Data

Current Processing StateCompleted
Total Processing Time0:04:08 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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