C15H16O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3USB
FormulaC15H16O5
IUPAC InChI Key
FDAUCSBQMOWVJY-JKNGDPHESA-N
IUPAC InChI
InChI=1S/C15H16O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,14,16-17,19H,6H2,1-2H3/t7-,14+,15+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1CC(=C2[C@]([C@H]1O)(C)Oc1c(C2=O)c(O)ccc1)O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371207
ChEMBL ID 1098106
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:16:00 (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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