C57H80N16O13 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)MJP5
FormulaC57H80N16O13
IUPAC InChI Key
JULJVZOTWLVHSR-OFHMATMTSA-N
IUPAC InChI
InChI=1S/C57H84N16O13/c1-35(74)65-16-3-10-41(65)50(76)67-18-4-12-43(67)52(78)68-19-7-14-45(68)54(80)73-32-39-28-48(73)57(83)71-22-6-13-44(71)53(79)69-20-8-15-46(69)55(81)72-31-38(27-47(72)56(82)70-21-5-11-42(70)51(77)66-17-2-9-40(66)49(58)75)85-33-36-29-63(61-59-36)23-25-84-26-24-64-30-37(34-86-39)60-62-64/h38-48,61-62H,2-34H2,1H3,(H2,58,75)/t38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C)N1C[C@H]2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N)OCC1=NNN(CCOCCN3CC(=NN3)CO2)C1
Number of atoms166
Net Charge0
Forcefieldmultiple
Molecule ID302722
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:48:10 (hh:mm:ss)

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