Molecule Type | heteromolecule |
Residue Name (RNME) | KIMS |
Formula | C20H14N2O2 |
IUPAC InChI Key | XUDJOVURIXHNRW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H14N2O2/c21-15-10-11-16(22-12-6-2-1-3-7-12)18-17(15)19(23)13-8-4-5-9-14(13)20(18)24/h1-11,22H,21H2 |
IUPAC Name | 1-amino-4-(phenylamino)anthracene-9,10-dione |
Common Name | OracetBlue2R |
Canonical SMILES (Daylight) | O=C1c2ccccc2C(=O)c2c1c(ccc2N)Nc1ccccc1 |
Number of atoms | 38 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 21683 |
ChemSpider ID | 19232 |
Visibility | Public |
Molecule Tags | amine I amine II ketone Marenich et al. |
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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 days, 21:25:11 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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Status | Completed |
TI Solvent | SPC water |
Result | -66.0 +/- 1.3 kJ.mol-1 |
Experimental Solvent | water |
Experimental Value | -31.0 +/- 4.2 kJ.mol-1 |
ATB Version | 3.0 |
Completion Date | 2018-10-12 |
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