Molecule Type | heteromolecule |
Residue Name (RNME) | QC9H |
Formula | C13H17NO4 |
IUPAC InChI Key | UMJHTFHIQDEGKB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17) |
IUPAC Name | 2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide |
Common Name | Alibendol |
Canonical SMILES (Daylight) | OCCNC(=O)c1cc(CC=C)cc(c1O)OC |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338076 |
ChemSpider ID | 64927 |
ChEMBL ID | 2105999 |
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 | 1 day, 3:06:01 (hh:mm:ss) |
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