C97H148N16O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WNTJ
FormulaC97H148N16O16
IUPAC InChI Key
KEDSMISHORSCMR-FEKWVNAVSA-N
IUPAC InChI
InChI=1S/C97H148N16O16/c1-67(99-37-4-20-82(99)115)53-69(101-39-6-22-84(101)117)55-71(103-41-8-24-86(103)119)57-73(105-43-10-26-88(105)121)59-74(106-44-11-27-89(106)122)60-76(108-46-13-29-91(108)124)62-78(110-48-15-31-93(110)126)64-80(112-50-17-33-95(112)128)66-97(2,113-51-18-34-96(113)129)65-79(111-49-16-32-94(111)127)63-77(109-47-14-30-92(109)125)61-75(107-45-12-28-90(107)123)58-72(104-42-9-25-87(104)120)56-70(102-40-7-23-85(102)118)54-68(100-38-5-21-83(100)116)35-52-98-36-3-19-81(98)114/h67-80H,3-66H2,1-2H3/t67-,68+,69-,70+,71-,72+,73-,74-,75+,76-,77+,78-,79+,80-,97+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@](N1CCCC1=O)(C)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)CCN1CCCC1=O
Number of atoms277
Net Charge0
Forcefieldmultiple
Molecule ID330326
Visibility Public
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Force Field Parameters

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NMR Parameters

1H NMR Spectrum

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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) 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:

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Data

Current Processing StateCompleted
Total Processing Time5:38:21 (hh:mm:ss)

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