Molecule Type | heteromolecule |
Residue Name (RNME) | F3YI |
Formula | C13H15N3O3S |
IUPAC InChI Key | AIIIAZWGNNOVGS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H15N3O3S/c1-3-19-8-11-15-16-13(20-11)14-12(17)9-5-4-6-10(7-9)18-2/h4-7H,3,8H2,1-2H3,(H,14,16,17) |
IUPAC Name | N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide |
Common Name | N-[5-(Ethoxymethyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide |
Canonical SMILES (Daylight) | CCOCc1nnc(s1)NC(=O)c1cccc(c1)OC |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329366 |
ChemSpider ID | 2410137 |
ChEMBL ID | 1587531 |
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, 12:38:10 (hh:mm:ss) |
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