Molecule Type | heteromolecule |
Residue Name (RNME) | EF60 |
Formula | C20H13N3O3 |
IUPAC InChI Key | KLHQWXOILCCTOX-GOSISDBHSA-N |
IUPAC InChI | InChI=1S/C20H13N3O3/c21-11-17-18(13-5-3-6-14(10-13)23(24)25)16-9-8-12-4-1-2-7-15(12)19(16)26-20(17)22/h1-10,18H,22H2/t18-/m1/s1 |
IUPAC Name | (4R)-2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile |
Common Name | (4R)-2-Amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile |
Canonical SMILES (Daylight) | N#CC1=C(Oc2c([C@H]1c1cc(ccc1)N(=O)=O)ccc1c2cccc1)N |
Number of atoms | 39 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323594 |
ChemSpider ID | 588749 |
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 | 3 days, 10:35:42 (hh:mm:ss) |
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