C15H18O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)62RB
FormulaC15H18O3
IUPAC InChI Key
QXJYIGSXUBOSID-JZEMPJKHSA-N
IUPAC InChI
InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9,11-13H,2,4-6H2,1,3H3/t9-,11+,12-,13-,15+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)(O3)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371206
ChEMBL ID 1097764
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) 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, 2:26:03 (hh:mm:ss)

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