(R)-donepezil | C24H29NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M4T3
FormulaC24H29NO3
IUPAC InChI Key
ADEBPBSSDYVVLD-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1
IUPAC Name
(2R)-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
Common Name(R)-donepezil
Canonical SMILES (Daylight)
COc1cc2c(cc1OC)C[C@H](C2=O)CC1CCN(CC1)Cc1ccccc1
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID1249954
ChemSpider ID976141
ChEMBL ID 502
Clinial Phase (ChEMBL) 4
Visibility Public
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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:

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Current Processing StateCompleted
Total Processing Time0:04:01 (hh:mm:ss)

Other conformers for this molecule (1-10 of 10)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
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Compare All Topologies (10)RMSD Matrix (10)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) > 		Compare 
1249954 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB N/A Compare with
1157868 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB N/A Compare with
765944 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB N/A Compare with
721251 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB N/A Compare with
705178 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB N/A Compare with
574024 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB 0.000 Compare with
348651 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB 5.069 Compare with
313145 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB 17.200 Compare with
303560 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB 17.475 Compare with
478842 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB 32.094 Compare with
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Similar compounds (1-9 of 9)

Molid > Formula  Iupac  Atoms  Charge  Curation 
303560 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB
313145 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB
348651 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB
478842 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB
574024 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB
705178 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB
721251 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB
765944 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB
1157868 C24H29NO3 (2R)-5,6-dimethoxy-2 ... 57 0 ATB
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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Calculated Solvation Free Energy

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