C32H58N2O7S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)R0JM
FormulaC32H58N2O7S
IUPAC InChI Key
MFYRBQVWPMVATP-BCTGSCMUSA-N
IUPAC InChI
InChI=1S/C32H61N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37,39-41H,6-20H2,1-5H3,(H,33,38)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCC[N](CCCS(O)(O)O)(C)C)C)C)O)C
Number of atoms100
Net Charge0
Forcefieldmultiple
Molecule ID35163
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:11:59 (hh:mm:ss)

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