Molecule Type | heteromolecule |
Residue Name (RNME) | NWMV |
Formula | C14H12F2N3O |
IUPAC InChI Key | YFSGVCYDTMAFKW-SECBINFHSA-N |
IUPAC InChI | InChI=1S/C14H13F2N3O/c1-9(10-4-6-17-7-5-10)18-14(20)19-13-3-2-11(15)8-12(13)16/h2-9H,1H3,(H2,18,19,20)/t9-/m1/s1 |
IUPAC Name | 3-(2,4-difluorophenyl)-1-[(1R)-1-pyridin-4-ylethyl]urea |
Common Name | 1-(2,4-Difluorophenyl)-3-[(1R)-1-(4-pyridinyl)ethyl]urea |
Canonical SMILES (Daylight) | O=C(Nc1ccc(cc1F)F)N[C@@H](c1ccncc1)C |
Number of atoms | 32 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 244106 |
ChemSpider ID | 1651202 |
ChEMBL ID | 1416201 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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