C59H84N16O14 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)ZQX9
FormulaC59H84N16O14
IUPAC InChI Key
GKFLPRRTUDBVQN-HBUKGNMDSA-N
IUPAC InChI
InChI=1S/C59H88N16O14/c1-37(76)67-16-3-10-43(67)52(78)69-18-4-12-45(69)54(80)70-19-5-13-46(70)55(81)71-20-6-14-47(71)56(82)72-21-8-15-48(72)57(83)74-33-41-30-50(74)59(85)75-34-40(29-49(75)58(84)73-22-7-11-44(73)53(79)68-17-2-9-42(68)51(60)77)88-35-38-31-65(63-61-38)23-25-86-27-28-87-26-24-66-32-39(36-89-41)62-64-66/h40-50,63-64H,2-36H2,1H3,(H2,60,77)/t40-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C)N1C[C@H]2C[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(C1)CCOCCOCCN1CC(=NN1)CO2
Number of atoms173
Net Charge0
Forcefieldmultiple
Molecule ID302715
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 Time1:50:10 (hh:mm:ss)

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