C15H19O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YOQC
FormulaC15H19O4
IUPAC InChI Key
RCSZMJVNECFRFC-XHFWKOTNSA-N
IUPAC InChI
InChI=1S/C15H20O4/c1-8-4-5-11(10(3)14(17)18)7-15(19)9(2)6-12(16)13(8)15/h6,8,11,13,19H,3-5,7H2,1-2H3,(H,17,18)/t8-,11+,13-,15+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H]1CC[C@H](C[C@@]2([C@@H]1C(=O)C=C2C)O)C(=C)C(=O)O
Number of atoms38
Net Charge-1
Forcefieldmultiple
Molecule ID763350
Tautomer Group IDNone
ChEMBL ID 3326609
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 Time11:09:01 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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