Molecule Type | heteromolecule |
Residue Name (RNME) | J0C0 |
Formula | C20H19N3O |
IUPAC InChI Key | WHTKSFALSDGPHN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H19N3O/c1-23(2)12-11-21-20-18-17(15-9-5-6-10-16(15)22-20)13-7-3-4-8-14(13)19(18)24/h3-10,21H,11-12H2,1-2H3 |
IUPAC Name | 6-(2-dimethylaminoethylamino)indeno[2,3-c]quinolin-7-one |
Common Name | |
Canonical SMILES (Daylight) | CN(CCNC1=[N]=[C]2=CC=CC=C2C2=C1C(=O)c1c2cccc1)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741588 |
ChEMBL ID | 1977272 |
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 | 2:28:03 (hh:mm:ss) |
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