Molecule Type | heteromolecule |
Residue Name (RNME) | X4QX |
Formula | C16H10N2O2 |
IUPAC InChI Key | CRDNMYFJWFXOCH-YPKPFQOOSA-N |
IUPAC InChI | InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13- |
IUPAC Name | (2Z)-2-(2-oxo-1H-indol-3-ylidene)-1H-indol-3-one |
Common Name | |
Canonical SMILES (Daylight) | O=C1/C(=C\2/C(=O)Nc3c2cccc3)/Nc2c1cccc2 |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719192 |
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 | 4:42:01 (hh:mm:ss) |
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