Molecule Type | heteromolecule |
Residue Name (RNME) | _NV5 |
Formula | C28H31N2O3 |
IUPAC InChI Key | AGCPHOZQIZDSRS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C28H32N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18,27H,5-8H2,1-4H3,(H,31,32) |
IUPAC Name | |
Common Name | 2-[3-(diethylamino)-6-(diethyl-λ5-azanylidene)xanthen-9-yl]benzoicacid |
Canonical SMILES (Daylight) | CCN([C@H]1C=C[C@@H]2C(=C1)OC1=C[C@@H](C=CC1=C2c1ccccc1C(=O)O)N(CC)CC)CC |
Number of atoms | 64 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 7601 |
ChemSpider ID | 19048094 |
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 | 0:25:07 (hh:mm:ss) |
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