C60H92N10O10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LWSC
FormulaC60H92N10O10
IUPAC InChI Key
QIUUPGQDMABREY-IYBPPBGTSA-N
IUPAC InChI
InChI=1S/C60H92N10O10/c1-42(62-24-3-13-52(62)72)34-44(64-26-5-15-54(64)74)36-46(66-28-7-17-56(66)76)38-48(68-30-9-19-58(68)78)40-50(70-32-11-21-60(70)80)41-49(69-31-10-20-59(69)79)39-47(67-29-8-18-57(67)77)37-45(65-27-6-16-55(65)75)35-43(63-25-4-14-53(63)73)22-33-61-23-2-12-51(61)71/h42-50H,2-41H2,1H3/t42-,43-,44-,45+,46+,47-,48-,49+,50+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CCCN1[C@H](C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)CCN1CCCC1=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
Number of atoms172
Net Charge0
Forcefieldmultiple
Molecule ID310077
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:30:10 (hh:mm:ss)

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