Molecule Type | heteromolecule |
Residue Name (RNME) | GXLL |
Formula | C18H14ClN7O3 |
IUPAC InChI Key | RUGCNIDDTZOYFY-AWQFTUOYSA-N |
IUPAC InChI | InChI=1S/C18H14ClN7O3/c1-28-14-8-10(2-7-13(14)27)9-20-24-16-15(21-12-5-3-11(19)4-6-12)22-17-18(23-16)26-29-25-17/h2-9,21,24,27H,1H3/b20-9+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1cc(/C=N/NC2=[N]=[C]3=NON=[C]3=[N]=C2Nc2ccc(cc2)Cl)ccc1O |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713742 |
ChEMBL ID | 580008 |
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 | 3:42:03 (hh:mm:ss) |
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