Molecule Type | heteromolecule |
Residue Name (RNME) | IWPD |
Formula | B27H18N27 |
IUPAC InChI Key | HZHYUEYURGBQFP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/B27H18N27/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/h1-9,28-36H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N1B2N3B4N5B6N7B(NB8NBN9BN%10BNB%11NB%12N%13B%14N%11B%10N%10B9N8B7N7B%10N%14B8N9B%13N(BN%10BNB(N(B3N8B57)B9%10)N2)BN%12)NBN6BN4B1 |
Number of atoms | 72 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327252 |
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 | 0:02:53 (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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