Molecule Type | heteromolecule |
Residue Name (RNME) | M4T3 |
Formula | C24H29NO3 |
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 atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249954 |
ChemSpider ID | 976141 |
ChEMBL ID | 502 |
Clinial Phase (ChEMBL) | 4 |
Visibility | Public |
Molecule Tags |
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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: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 0:04:01 (hh:mm:ss) |
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.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.
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 |
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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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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