Molecule Type | heteromolecule |
Residue Name (RNME) | YL2B |
Formula | C14H16Cl2N2O |
IUPAC InChI Key | PPRWSTOZNNTELC-FLIBITNWSA-N |
IUPAC InChI | InChI=1S/C14H16Cl2N2O/c15-8-11(16)9-17-14(19)18-13-7-3-5-10-4-1-2-6-12(10)13/h3,5,7-8H,1-2,4,6,9H2,(H2,17,18,19)/b11-8- |
IUPAC Name | 3-(2,3-dichloroprop-2-enyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea 3-[(Z)-2,3-dichloroprop-2-enyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea |
Common Name | 1-[(2Z)-2,3-Dichloro-2-propen-1-yl]-3-(5,6,7,8-tetrahydro-1-naphthalenyl)urea |
Canonical SMILES (Daylight) | Cl/C=C(/CNC(=O)Nc1cccc2c1CCCC2)\Cl |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335685 |
ChemSpider ID | 4871060 |
ChEMBL ID | 1979734 |
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, 5:12:15 (hh:mm:ss) |
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