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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) | DVGJ |
| Formula | C292H586O111 |
| IUPAC InChI Key | RMBHJRWGWNCFSL-YFVGAFFDSA-N |
| IUPAC InChI | InChI=1S/C292H586O111/c1-223(153-333-150-149-331-146-145-329-142-141-327-138-137-325-134-133-323-130-129-321-126-125-319-122-121-317-118-117-315-114-113-313-111-109-311-107-105-309-103-101-307-99-97-305-95-93-303-91-89-301-87-85-299-83-81-297-79-77-295-75-73-293-71)335-155-225(3)337-157-227(5)339-159-229(7)341-161-231(9)343-163-233(11)345-165-235(13)347-167-237(15)349-169-239(17)351-171-241(19)353-173-243(21)355-175-245(23)357-177-247(25)359-179-249(27)361-181-251(29)363-183-253(31)365-185-255(33)367-187-257(35)369-189-259(37)371-191-261(39)373-193-263(41)375-195-265(43)377-197-267(45)379-199-269(47)381-201-271(49)383-203-273(51)385-205-275(53)387-207-277(55)389-209-279(57)391-211-281(59)393-213-283(61)395-215-285(63)397-217-287(65)399-219-289(67)401-221-291(69)403-222-292(70)402-220-290(68)400-218-288(66)398-216-286(64)396-214-284(62)394-212-282(60)392-210-280(58)390-208-278(56)388-206-276(54)386-204-274(52)384-202-272(50)382-200-270(48)380-198-268(46)378-196-266(44)376-194-264(42)374-192-262(40)372-190-260(38)370-188-258(36)368-186-256(34)366-184-254(32)364-182-252(30)362-180-250(28)360-178-248(26)358-176-246(24)356-174-244(22)354-172-242(20)352-170-240(18)350-168-238(16)348-166-236(14)346-164-234(12)344-162-232(10)342-160-230(8)340-158-228(6)338-156-226(4)336-154-224(2)334-152-151-332-148-147-330-144-143-328-140-139-326-136-135-324-132-131-322-128-127-320-124-123-318-120-119-316-116-115-314-112-110-312-108-106-310-104-102-308-100-98-306-96-94-304-92-90-302-88-86-300-84-82-298-80-78-296-76-74-294-72/h223-292H,73-222H2,1-72H3/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+,261+,262-,263-,264+,265+,266-,267-,268+,269+,270-,271-,272+,273+,274-,275-,276+,277+,278-,279-,280+,281+,282-,283-,284+,285+,286-,287-,288+,289+,290-,291-,292+/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OC[C@@H](OC[C@H](OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C |
| Number of atoms | 989 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1650003 |
| Visibility | Public |
| Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
