Molecule Type | heteromolecule |
Residue Name (RNME) | 0GUN |
Formula | B27H19N27 |
IUPAC InChI Key | VWRXMLUQBSPUAM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/B27H19N27/c1-28-10-34-11-30-3-39-8-40-5-32-14-36-15-33-6-42-9-41-4-31-13-35-12-29-2-38-7-37(1)16-43(10)22-44(11)18(39)50-20(40)47(14)24-48(15)21(42)51-19(41)46(13)23-45(12)17(38)49(16)25-52(22)26(50)54(24)27(51)53(23)25/h1-9,28-36,52H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | B1NB2NB3NBN4B5N3B3N2B2N1BN1BNB6N7B1N2B1[N@@H]3B2N5B3N(B4)BNB4N3B3N2B2N1B7N1B(N6)NBN5B1N2B1N3B(N4)NBN1B5 |
Number of atoms | 73 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 335276 |
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 | 0:12:06 (hh:mm:ss) |
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