Molecule Type | heteromolecule |
Residue Name (RNME) | VOTO |
Formula | C15H10Cl2F2N2 |
IUPAC InChI Key | XHOBNYBKRCWRSY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H10Cl2F2N2/c16-10-3-14-8(1-12(10)18)5-20-7-21(14)6-9-2-13(19)11(17)4-15(9)20/h1-4H,5-7H2 |
IUPAC Name | |
Common Name | 4,12-Dichloro-5,13-difluoro-1,9-diazatetracyclo[7.7.1.0~2,7~.0~10,15~]heptadeca-2,4,6,10,12,14-hexaene |
Canonical SMILES (Daylight) | Clc1cc2N3CN(Cc2cc1F)c1c(C3)cc(c(c1)Cl)F |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 193090 |
ChemSpider ID | 31113048 |
ChEMBL ID | 2272506 |
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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