C37H59N11O17S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CLPK
FormulaC37H59N11O17S
IUPAC InChI Key
ADMQFFPQZXIMAZ-VBJJGPNASA-N
IUPAC InChI
InChI=1S/C37H59N11O17S/c1-14(2)27-36(64)40-16(5)29(57)44-20(11-49)33(61)42-18(7-25(53)54)31(59)38-9-24(52)48-28(15(3)4)37(65)41-17(6)30(58)46-22(13-66)35(63)45-21(12-50)34(62)43-19(8-26(55)56)32(60)39-10-23(51)47-27/h14-22,27-28,49-50,66H,7-13H2,1-6H3,(H,38,59)(H,39,60)(H,40,64)(H,41,65)(H,42,61)(H,43,62)(H,44,57)(H,45,63)(H,46,58)(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t16-,17+,18+,19+,20-,21+,22+,27-,28+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CC(=O)O)C(C)C)C)C(C)C
Number of atoms125
Net Charge0
Forcefieldmultiple
Molecule ID310324
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) 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 Time0:16:02 (hh:mm:ss)

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