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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) | LSA3 |
Formula | C271H488N6O119S2 |
IUPAC InChI Key | WRTXOMNMGXSTTE-UALCGGRESA-N |
IUPAC InChI | InChI=1S/C271H489N6O119S2/c1-284-24-25-285-26-27-286-28-29-287-30-31-288-32-33-289-34-35-290-36-37-291-38-39-292-40-41-293-42-43-294-44-45-295-46-47-296-48-49-297-50-51-298-52-53-299-54-55-300-56-57-301-58-59-302-60-61-303-62-63-304-64-65-305-66-67-306-68-69-307-70-71-308-72-73-309-74-75-310-76-77-311-78-79-312-80-81-313-82-83-314-84-85-315-86-87-316-88-89-317-90-91-318-92-93-319-94-95-320-96-97-321-98-99-322-100-101-323-102-103-324-104-105-325-106-107-326-108-109-327-110-111-328-112-113-329-114-115-330-116-117-331-118-119-332-120-121-333-122-123-334-124-125-335-126-127-336-128-129-337-130-131-338-132-133-339-134-135-340-136-137-341-138-139-342-140-141-343-142-143-344-144-145-345-146-147-346-148-149-347-150-151-348-152-153-349-154-155-350-156-157-351-158-159-352-160-161-353-162-163-354-164-165-355-166-167-356-168-169-357-170-171-358-172-173-359-174-175-360-176-177-361-178-179-362-180-181-363-182-183-364-184-185-365-186-187-366-188-189-367-190-191-368-192-193-369-194-195-370-196-197-371-198-199-372-200-201-373-202-203-374-204-205-375-206-207-376-208-209-377-210-211-378-212-213-379-214-215-380-216-217-381-218-219-382-220-221-383-222-223-384-224-225-385-226-227-386-228-229-387-230-231-388-232-233-389-234-235-390-236-237-391-238-239-392-240-241-393-242-243-394-244-245-395-246-247-396-250-265(278)272-22-248-397-398-249-23-273-269(279)254-8-2-251(3-9-254)268-263-20-18-261(276-263)266(252-4-10-255(11-5-252)270(280)281)259-16-14-257(274-259)258-15-17-260(275-258)267(262-19-21-264(268)277-262)253-6-12-256(13-7-253)271(282)283/h2-21,266,274-275,277H,22-250H2,1H3,(H,272,278)(H,273,279)(H,280,281)(H,282,283)/b267-262-,268-264- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCSSCCNC(=O)c1ccc(cc1)/C/1=c/2\cc/c(=C(\c3ccc(cc3)C(=O)O)/c3ccc([nH]3)c3[nH]c([C@H](C4=[N]=C1C=C4)c1ccc(cc1)C(=O)O)cc3)/[nH]2 |
Number of atoms | 886 |
Net Charge | -15 |
Forcefield | multiple |
Molecule ID | 718046 |
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.