C44H66N10O11 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)MGD5
FormulaC44H66N10O11
IUPAC InChI Key
SJUQQHJPHLGCCI-MVKNMHSOSA-N
IUPAC InChI
InChI=1S/C44H66N10O11/c1-6-25(4)37(48-26(5)56)44(65)49-30(14-10-11-19-45)39(60)51-32(20-27-12-8-7-9-13-27)40(61)52-33(21-28-15-17-29(57)18-16-28)41(62)53-34(23-55)42(63)54-36(24(2)3)43(64)50-31(38(47)59)22-35(46)58/h7-9,12-13,15-18,24-25,30-34,36-37,55,57H,6,10-11,14,19-23,45H2,1-5H3,(H2,46,58)(H2,47,59)(H,48,56)(H,49,65)(H,50,64)(H,51,60)(H,52,61)(H,53,62)(H,54,63)/t25-,30-,31-,32-,33-,34-,36-,37-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[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)N)CC(=O)N)C(C)C)CO)Cc1ccc(cc1)O)Cc1ccccc1)NC(=O)[C@H]([C@H](CC)C)NC(=O)C
Number of atoms131
Net Charge0
Forcefieldmultiple
Molecule ID344852
Visibility Public
Molecule Tags

Format

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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 Time0:12:18 (hh:mm:ss)

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