Molecule Type | heteromolecule |
Residue Name (RNME) | N8IN |
Formula | C11H14N8 |
IUPAC InChI Key | IWPXCKOFFWHINQ-GONBZBRSSA-N |
IUPAC InChI | InChI=1S/C11H16N8/c12-10(13)18-16-8-5-9(17-19-11(14)15)7-4-2-1-3-6(7)8/h1-4,18-19H,5,12-15H2/b16-8+,17-9+ |
IUPAC Name | |
Common Name | N'',N'''''-1H-Indene-1,3(2H)-diylidenedicarbonohydrazonicdiamide |
Canonical SMILES (Daylight) | [NH2]=C(N)N/N=C/1\C/C(=N\NC(=[NH2])N)/c2c1cccc2 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249566 |
ChemSpider ID | 7848217 |
ChEMBL ID | 1644910 |
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, 15:49:21 (hh:mm:ss) |
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