Molecule Type | heteromolecule |
Residue Name (RNME) | FO0R |
Formula | C14H14N2O3S2 |
IUPAC InChI Key | KGZXYGFMNLMJRW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14N2O3S2/c1-19-14(18)13-10(6-7-20-13)16-12(17)8-21-11-5-3-2-4-9(11)15/h2-7H,8,15H2,1H3,(H,16,17) |
IUPAC Name | methyl 3-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate |
Common Name | Methyl3-({[(2-aminophenyl)sulfanyl]acetylamino)-2-thiophenecarboxylate |
Canonical SMILES (Daylight) | COC(=O)c1c(NC(=O)CSc2ccccc2N)ccs1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323756 |
ChemSpider ID | 1231188 |
ChEMBL ID | 1417795 |
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, 22:50:15 (hh:mm:ss) |
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