Pilocarpine | C11H16N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9PL
FormulaC11H16N2O2
IUPAC InChI Key
UHXMSCMMLOHZMC-SMILAEQMSA-N
IUPAC InChI
InChI=1S/C11H17N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-10H,3-4,6H2,1-2H3/t8-,9?,10-/m0/s1
IUPAC Name
Common NamePilocarpine
Canonical SMILES (Daylight)
CC[C@H]1[C@H](COC1=O)C[C@H]1C=[N]=CN1C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID11140
ChemSpider ID5699
ChEMBL ID 550
Clinial Phase (ChEMBL) 4
PDB hetId 9PL
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) 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 Time1 day, 2:49:05 (hh:mm:ss)

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Calculated Solvation Free Energy

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