C56H78N16O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)7A5V
FormulaC56H78N16O12
IUPAC InChI Key
JWLMAEJWDIKEOO-RALOQQNXSA-N
IUPAC InChI
InChI=1S/C56H82N16O12/c1-34(73)64-19-3-11-40(64)49(75)67-22-7-15-44(67)53(79)71-30-38-27-47(71)56(82)70-25-6-14-43(70)52(78)66-21-4-13-42(66)51(77)68-23-8-16-45(68)54(80)72-31-37(83-32-35-28-62(60-58-35)17-9-18-63-29-36(33-84-38)59-61-63)26-46(72)55(81)69-24-5-12-41(69)50(76)65-20-2-10-39(65)48(57)74/h37-47,60-61H,2-33H2,1H3,(H2,57,74)/t37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1C[C@H]2C[C@H]1C(=O)N1CCC[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(CCCN3CC(=NN3)CO2)C1
Number of atoms162
Net Charge0
Forcefieldmultiple
Molecule ID299008
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 Time0:43:53 (hh:mm:ss)

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