Molecule Type | heteromolecule |
Residue Name (RNME) | Z6UD |
Formula | C18H13N3 |
IUPAC InChI Key | IZDRYYFDQVPPIK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H15N3/c1-2-4-14-12(3-1)5-6-13-11-16-15(20-18(13)14)7-8-17-19-9-10-21(16)17/h1-4,7-9,11,16H,5-6,10H2 |
IUPAC Name | |
Common Name | 11,12-Dihydroimidazo[1,2-a]naphtho[1,2-g][1,5]naphthyridine |
Canonical SMILES (Daylight) | [CH]1=CN2C(=[N]=1)C=C[C]1=C2C=C2CCc3c(C2=[N]=1)cccc3 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274967 |
ChemSpider ID | 24690755 |
ChEMBL ID | 459063 |
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, 4:47:12 (hh:mm:ss) |
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