Molecule Type | heteromolecule |
Residue Name (RNME) | JWAM |
Formula | C15H14ClNO2 |
IUPAC InChI Key | IFNKDBIAQKICQV-JTQLQIEISA-N |
IUPAC InChI | InChI=1S/C15H14ClNO2/c1-9(18)17-8-10(7-16)15-12-5-3-2-4-11(12)14(19)6-13(15)17/h2-6,10,19H,7-8H2,1H3/t10-/m0/s1 |
IUPAC Name | 1-[(1R)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]ethanone |
Common Name | 1-[(1R)-1-(Chloromethyl)-5-hydroxy-1,2-dihydro-3H-benzo[e]indol-3-yl]ethanone |
Canonical SMILES (Daylight) | ClC[C@H]1CN(c2c1c1ccccc1c(c2)O)C(=O)C |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 230729 |
ChemSpider ID | 9922501 |
ChEMBL ID | 66736 |
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, 6:32:12 (hh:mm:ss) |
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