Molecule Type | heteromolecule |
Residue Name (RNME) | X1AC |
Formula | C20H13NO3 |
IUPAC InChI Key | SRXDKODJXLZCFT-WOJGMQOQSA-N |
IUPAC InChI | InChI=1S/C20H15NO3/c22-20-8-4-1-5-13(20)11-18-16-7-3-2-6-15(16)17-10-9-14(21(23)24)12-19(17)18/h1-3,5-13,22H,4H2/b18-11+ |
IUPAC Name | |
Common Name | 2-[(E)-(2-Nitro-9H-fluoren-9-ylidene)methyl]phenol |
Canonical SMILES (Daylight) | OC1=CCC=C[C@H]1/C=C/1\c2ccccc2c2c1cc(cc2)N(=O)=O |
Number of atoms | 37 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 28685 |
ChemSpider ID | 5008989 |
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 days, 8:40:27 (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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