C38H50N10O13S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7VMY
FormulaC38H50N10O13S
IUPAC InChI Key
TTXQBIRTYVCUDR-RMIXPHLWSA-N
IUPAC InChI
InChI=1S/C38H51N10O13S/c39-38(40)41-12-4-7-22-31(55)43-23(13-19-5-2-1-3-6-19)33(57)47-27(17-49)36(60)48-28(18-62)37(61)46-26(16-30(53)54)35(59)45-25(15-29(51)52)34(58)44-24(32(56)42-22)14-20-8-10-21(50)11-9-20/h1-3,5-6,8-11,22-28,41,49-50,62H,4,7,12-18,39-40H2,(H,42,56)(H,43,55)(H,44,58)(H,45,59)(H,46,61)(H,47,57)(H,48,60)(H,51,52)(H,53,54)/t22-,23-,24-,25-,26-,27-,28-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)Cc1ccccc1)CCCNC(=[NH2])N)Cc1ccc(cc1)O)CC(=O)O)CC(=O)O
Number of atoms112
Net Charge0
Forcefieldmultiple
Molecule ID310070
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 Time0:10:03 (hh:mm:ss)

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