Molecule Type | heteromolecule |
Residue Name (RNME) | JD28 |
Formula | C17H13ClN2O2 |
IUPAC InChI Key | BUJRXUFZTFQRQD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H14ClN2O2/c1-20-12-4-3-9(21)7-11(12)15-13(20)8-14(22-2)10-5-6-19-17(18)16(10)15/h3-4,6-8,21H,5H2,1-2H3 |
IUPAC Name | |
Common Name | 1-Chloro-5-methoxy-7-methyl-7H-pyrido[4,3-c]carbazol-10-ol |
Canonical SMILES (Daylight) | COc1c2CC=[N]=C(c2c2c(c1)n(c1ccc(O)cc21)C)Cl |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304108 |
ChemSpider ID | 413925 |
ChEMBL ID | 430334 |
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, 19:58:19 (hh:mm:ss) |
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