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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | 7HQP |
Formula | C300H522O80 |
IUPAC InChI Key | QTYUZEIGUSVACD-JTOJYARCSA-N |
IUPAC InChI | InChI=1S/C300H522O80/c1-81-101-121-141-163-281(41,42)261(321)342-184-162-223(343-204(22)302)226(363-263(323)283(45,46)165-143-123-103-83-3)186-227(345-206(24)304)245(365-265(325)285(49,50)167-145-125-105-85-5)188-229(347-208(26)306)247(367-267(327)287(53,54)169-147-127-107-87-7)190-231(349-210(28)308)249(369-269(329)289(57,58)171-149-129-109-89-9)192-233(351-212(30)310)251(371-271(331)291(61,62)173-151-131-111-91-11)194-235(353-214(32)312)253(373-273(333)293(65,66)175-153-133-113-93-13)196-237(355-216(34)314)255(375-275(335)295(69,70)177-155-135-115-95-15)198-239(357-218(36)316)257(377-277(337)297(73,74)179-157-137-117-97-17)200-241(359-220(38)318)259(379-279(339)299(77,78)181-159-139-119-99-19)202-243(361-222(40)320)260(380-280(340)300(79,80)182-160-140-120-100-20)201-242(360-221(39)319)258(378-278(338)298(75,76)180-158-138-118-98-18)199-240(358-219(37)317)256(376-276(336)296(71,72)178-156-136-116-96-16)197-238(356-217(35)315)254(374-274(334)294(67,68)176-154-134-114-94-14)195-236(354-215(33)313)252(372-272(332)292(63,64)174-152-132-112-92-12)193-234(352-213(31)311)250(370-270(330)290(59,60)172-150-130-110-90-10)191-232(350-211(29)309)248(368-268(328)288(55,56)170-148-128-108-88-8)189-230(348-209(27)307)246(366-266(326)286(51,52)168-146-126-106-86-6)187-228(346-207(25)305)244(364-264(324)284(47,48)166-144-124-104-84-4)185-225(344-205(23)303)224(161-183-341-203(21)301)362-262(322)282(43,44)164-142-122-102-82-2/h223-260H,81-202H2,1-80H3/t223-,224+,225-,226+,227-,228-,229-,230-,231-,232-,233-,234-,235-,236-,237-,238-,239-,240-,241-,242-,243-,244+,245+,246+,247+,248+,249+,250+,251+,252+,253+,254+,255+,256+,257+,258+,259+,260+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCC(C(=O)O[C@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@@H](C[C@@H]([C@H](OC(=O)C)CCOC(=O)C(CCCCCC)(C)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)CCOC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C |
Number of atoms | 902 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 350957 |
Visibility | Public |
Molecule Tags |
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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.