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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) | V19X |
Formula | C400H402 |
IUPAC InChI Key | WDZRRXBJHYAVBX-RZMHBNGHSA-N |
IUPAC InChI | InChI=1S/C400H402/c1-302(304-154-54-3-55-155-304)254-354(306-158-58-5-59-159-306)256-356(308-162-62-7-63-163-308)258-358(310-166-66-9-67-167-310)260-360(312-170-70-11-71-171-312)262-362(314-174-74-13-75-175-314)264-364(316-178-78-15-79-179-316)266-366(318-182-82-17-83-183-318)268-368(320-186-86-19-87-187-320)270-370(322-190-90-21-91-191-322)272-372(324-194-94-23-95-195-324)274-374(326-198-98-25-99-199-326)276-376(328-202-102-27-103-203-328)278-378(330-206-106-29-107-207-330)280-380(332-210-110-31-111-211-332)282-382(334-214-114-33-115-215-334)284-384(336-218-118-35-119-219-336)286-386(338-222-122-37-123-223-338)288-388(340-226-126-39-127-227-340)290-390(342-230-130-41-131-231-342)292-392(344-234-134-43-135-235-344)294-394(346-238-138-45-139-239-346)296-396(348-242-142-47-143-243-348)298-398(350-246-146-49-147-247-350)300-400(352-250-150-51-151-251-352)301-399(351-248-148-50-149-249-351)299-397(349-244-144-48-145-245-349)297-395(347-240-140-46-141-241-347)295-393(345-236-136-44-137-237-345)293-391(343-232-132-42-133-233-343)291-389(341-228-128-40-129-229-341)289-387(339-224-124-38-125-225-339)287-385(337-220-120-36-121-221-337)285-383(335-216-116-34-117-217-335)283-381(333-212-112-32-113-213-333)281-379(331-208-108-30-109-209-331)279-377(329-204-104-28-105-205-329)277-375(327-200-100-26-101-201-327)275-373(325-196-96-24-97-197-325)273-371(323-192-92-22-93-193-323)271-369(321-188-88-20-89-189-321)269-367(319-184-84-18-85-185-319)267-365(317-180-80-16-81-181-317)265-363(315-176-76-14-77-177-315)263-361(313-172-72-12-73-173-313)261-359(311-168-68-10-69-169-311)259-357(309-164-64-8-65-165-309)257-355(307-160-60-6-61-161-307)255-353(305-156-56-4-57-157-305)253-252-303-152-52-2-53-153-303/h2-251,302,353-400H,252-301H2,1H3/t302-,353+,354+,355-,356-,357+,358+,359-,360-,361+,362+,363-,364-,365+,366+,367-,368-,369+,370+,371-,372-,373+,374+,375-,376-,377+,378+,379-,380-,381+,382+,383-,384-,385+,386+,387-,388-,389+,390+,391-,392-,393+,394+,395-,396-,397+,398+,399-,400-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)CCc1ccccc1 |
Number of atoms | 802 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 462991 |
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.