C21H30NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SCNC
FormulaC21H30NO4
IUPAC InChI Key
NWERCMJMZFJVCJ-LZRBHXPYSA-N
IUPAC InChI
InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15,17-20,23-24H,3-4,10-13H2,1-2H3/b21-16-/t15-,17-,18+,19-,20+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[N]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)O/C(=C(/CO)\c1ccccc1)/O
Number of atoms56
Net Charge1
Forcefieldmultiple
Molecule ID604313
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:

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 Time3:08:06 (hh:mm:ss)

Similar compounds (1-1 of 1)

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Experimental Solvation Free Energies (0-0 of 0)

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