C53H72N10O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)U9OX
FormulaC53H72N10O12
IUPAC InChI Key
UTVWLCNLOHMNRW-LMLQINSISA-N
IUPAC InChI
InChI=1S/C53H72N10O12/c1-4-27-74-34-29-43(52(72)60-25-9-15-38(60)47(67)56-21-6-13-36(56)45(54)65)63(32-34)51(71)42-19-12-24-59(42)48(68)39-16-8-22-57(39)49(69)40-17-10-26-61(40)53(73)44-30-35(75-28-5-2)31-62(44)50(70)41-18-11-23-58(41)46(66)37-14-7-20-55(37)33(3)64/h1-2,34-44H,6-32H2,3H3,(H2,54,65)/t34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C#CCO[C@@H]1C[C@H](N(C1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C)C(=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)OCC#C
Number of atoms147
Net Charge0
Forcefieldmultiple
Molecule ID302725
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 Time0:26:48 (hh:mm:ss)

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