Molecule Type | heteromolecule |
Residue Name (RNME) | FVME |
Formula | C15H11Cl2N |
IUPAC InChI Key | BOSHNIYIGPZRLM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H15Cl2N/c1-18-10-15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h2-9,15,18H,10H2,1H3 |
IUPAC Name | 2,2-bis(4-chlorophenyl)-N-methylethenimine |
Common Name | 2,2-Bis(4-chlorophenyl)-N-methylethenimine |
Canonical SMILES (Daylight) | CN=C=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 142279 |
ChemSpider ID | 199439 |
ChEMBL ID | 148615 |
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 | 2 days, 2:49:23 (hh:mm:ss) |
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