Click table to toggle details.
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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | QFOX |
Formula | C64H200B339N339O36 |
IUPAC InChI Key | GTJJGTZEQWMMDB-UHFFFAOYSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOB1NB2N3BNB4N5B3N3B6N2B2N1B1NBN7B8N1B1N2B2N6B6N9B3N3B5N5B%10N4BNB4N%10B%10N%11B5N5B3N3B9N9B%12N6B6N2B2N1B1N8B8N%13B7NBN7B%13N%13B%14N8B8N1B1N2B2N6B6N%12B%12N%15B9N9B3N3B5N5B%11N%11B%16N%10B%10N4BNB4N%10B%10N%16B%16N%17B%11N%11B5N5B3N3B9N9B%15N%15B%18N%12B%12N6B6N2B2N1B1N8B8N%14B%14N%19B%13N%13B7NBN7B%13N%13B%19N%19B%20N%14B%14N8B8N1B1N2B2N6B6N%12B%12N%18B%18N%21B%15N%15B9N9B3N3B5N5B%11N%11B%17N%17B%22N%16B%16N%10B%10N4BNBN%10BN%16BN%22BN4B%17N%10B%11N%11B5N5B3N3B9N9B%15N%15B%21N%16B%17N%18B%18N%12B%12N6B6N2B2N1B1N8B8N%14B%14N%20B%20N%21B%19N%19B%13N%13B7NBN7B%13N%13B%19N%19B%21N%21B%22N%20B%20N%14B%14N8B8N1B1N2B2N6B6N%12B%12N%18B%18N%17B%17N%23B%16N%16B%15N%15B9N9B3N3B5N5B%11N%11B%10N(B4)BN4B%11N%10B5N5B3N3B9N9B%15N%11B%16N%15B%23N%16B%23N%17B%17N%18B%18N%12B%12N6B6N2B2N1B1N8B8N%14B%14N%20B%20N%22B%22N%24B%21N%21B%19N%19B%13N%13B7NBNB%13NB%19NB%21NB%24NB7N%22B%13N%20B%19N%14B%14N8B8N1B1N2B2N6B6N%12B%12N%18B%18N%17B%17N%23B%20N%21B%16N%16B%15N%15B%11N%11B9N9B3N3B5N5B%10N(B4)BN4B5N5B3N3B9N9B%11N%10B%15N%11B%16N%15B%21N%16B%21N%20B%20N%17B%17N%18B%18N%12B%12N6B6N2B2N1B1N8B8N%14B%14N%19B%19N%13B(N7)NB7N%19B%13N%14B%14N8B8N1B1N2B2N6B6N%12B%12N%18B%18N%17B%17N%20B%19N%21B%20N%21B%16N%16B%15N%15B%11N%11B%10N%10B9N9B3N3B5N(B4OCCOCCOCCOCCOCCOCCOCCOCCO)BN4B3N3B9N5B%10N9B%11N%10B%15N%11B%16N%15B%21N%16B%21N%20B%20N%19B%19N%17B%17N%18B%18N%12B%12N6B6N2B2N1B1N8B8N%14B%14N%13B(N7)NB7N%14B%13N8B8N1B1N2B2N6B6N%12B%12N%18B%14N%17B%17N%19B%18N%20B%19N%21B%20N%21B%16N%16B%15N%15B%11N%11B%10N%10B9N9B5N5B3N(B4)BN3B5N4B9N5B%10N9B%11N%10B%15N%11B%16N%15B%21N%16B%21N%20B%20N%19B%19N%18B%18N%17B%17N%14B%14N%12B%12N6B6N2B2N1B1N8B8N%13B(N7OCCOCCOCCOCCOCCOCCOCCOCCO)NB7N8B8N1B1N2B2N6B6N%12B%12N%14B%13N%17B%14N%18B%17N%19B%18N%20B(N%21BNB%16N%16B%15N%15B%11N%11B%10N%10B9N9B5N5B4N(B3)BN3B5N4B9N5B%10N9B%11N(B%15NB%16)BNB9N9B5N5B4N(B3)BNB5NB9)NB(N%18B3N%17B4N%14B5N%13B9N%12B%10N6B6N2B2N1B1N8B(N7)NB7N1B1N2B2N6B6N%10B8N9B9N5B(N4BN3)NBN9B3N8B4N6B5N2B2N1B(N7)NB1N2B2N5B(N4BN3)NBN2BN1)OCCOCCOCCOCCOCCOCCOCCOCCO |
Number of atoms | 978 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 367125 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.