C25H28O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_W3Q
FormulaC25H28O16
IUPAC InChI Key
ZQNDXZGVJGDYLD-UOEQMDFNSA-N
IUPAC InChI
InChI=1S/C25H36O16/c1-10(18(26)27)3-12(20(30)31)5-14(22(34)35)7-16(24(38)39)9-17(25(40)41)8-15(23(36)37)6-13(21(32)33)4-11(2)19(28)29/h10-17H,3-9H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/t10-,11+,12-,13+,14-,15+,16-,17+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C
Number of atoms69
Net Charge-8
Forcefieldmultiple
Molecule ID18278
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:14:12 (hh:mm:ss)

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