Molecule Type | heteromolecule |
Residue Name (RNME) | O4K3 |
Formula | C15H14FN3OS |
IUPAC InChI Key | WUMSNXNNRWTLFJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H14FN3OS/c16-12-4-6-13(7-5-12)18-15(20)19(9-2-8-17)11-14-3-1-10-21-14/h1,3-7,10H,2,9,11H2,(H,18,20) |
IUPAC Name | |
Common Name | 1-(2-Cyanoethyl)-3-(4-fluorophenyl)-1-(2-thienylmethyl)urea |
Canonical SMILES (Daylight) | N#CCCN(C(=O)Nc1ccc(F)cc1)Cc1sccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323774 |
ChemSpider ID | 2091126 |
ChEMBL ID | 1418310 |
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, 20:08:59 (hh:mm:ss) |
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