| Molecule Type | heteromolecule |
| Residue Name (RNME) | SCB4 |
| Formula | B154H28N154 |
| IUPAC InChI Key | JONRIXUDOPKGSD-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/B154H28N154/c1-169-2-171-4-173-6-175-8-177-10-179-12-181-14-182-13-180-11-178-9-176-7-174-5-172-3-170(1)30-197-29(169)198-31(171)200-33(173)202-35(175)204-37(177)206-39(179)208-41(181)210-42(182)209-40(180)207-38(178)205-36(176)203-34(174)201-32(172)199(30)59-226-57(197)225-58(198)227-60(200)229-62(202)231-64(204)233-66(206)235-68(208)237-70(210)238-69(209)236-67(207)234-65(205)232-63(203)230-61(201)228(59)88-255-86(226)253-85(225)254-87(227)256-89(229)258-91(231)260-93(233)262-95(235)264-97(237)266-98(238)265-96(236)263-94(234)261-92(232)259-90(230)257(88)117-284-115(255)282-113(253)281-114(254)283-116(256)285-118(258)287-120(260)289-122(262)291-124(264)293-126(266)294-125(265)292-123(263)290-121(261)288-119(259)286(117)146-299-131-270-102-241-73-212-44-183-15-155-16-157-18-159-20-161-22-163-24-165-26-167-28-168-27-166-25-164-23-162-21-160-19-158-17(156-15)185(44)46-187(19)48-189(21)50-191(23)52-193(25)54-195(27)56-196(28)55-194(26)53-192(24)51-190(22)49-188(20)47-186(18)45-1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | B1N2BN3BN4BN5BN6BN7BN8BN9BN%10BN%11BN%12BN%13BN%14BN1B1N%15B2N2B3N3B4N4B5N5B6N6B7N7B8N8B9N9B%10N%10B%11N%11B%12N%12B%13N%13B%14N1B1N%14B%15N%15B2N2B3N3B4N4B5N5B6N6B7N7B8N8B9N9B%10N%10B%11N%11B%12N%12B%13N1B1N%13B%14N%14B%15N%15B2N2B3N3B4N4B5N5B6N6B7N7B8N8B9N9B%10N%10B%11N%11B%12N1B1N%12B%13N%13B%14N%14B%15N%15B2N2B3N3B4N4B5N5B6N6B7N7B8N8B9N9B%10N%10B%11N1B1N%11B%12N%12B%13N%13B%14N%14B%15N%15B2N2B3N3B4N4B5N5B6N6B7N7B8N8B9N9B%10N1B1N%10B%11N%11B%12N%12B%13N%13B%14N%14B%15N%15B2N2B3N3B4N4B5N5B6N6B7N7B8N8B9N1B1N9B%10N%10B%11N%11B%12N%12B%13N%13B%14N%14B%15N%15B2N2B3N3B4N4B5N5B6N6B7N7B8N1B1N8B9N9B%10N%10B%11N%11B%12N%12B%13N%13B%14N%14B%15N%15B2N2B3N3B4N4B5N5B6N6B7N1B1N7B8N8B9N9B%10N%10B%11N%11B%12N%12B%13N%13B%14N%14B%15N%15B2N2B3N3B4N4B5N5B6N1B1NB7NB8NB9NB%10NB%11NB%12NB%13NB%14NB%15NB2NB3NB4NB5N1 |
| Number of atoms | 336 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 34478 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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 | Completed |
| Total Processing Time | 2 days, 6:33:39 (hh:mm:ss) |
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.
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
