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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) | 13Y0 |
Formula | C678 |
IUPAC InChI Key | WKHPCDXQXRAKLE-YSHQQJCMSA-N |
IUPAC InChI | InChI=1S/C678H114/c1-3-75-45-79-49-83-53-87-57-91-61-95-65-99-69-103-71-101-67-97-63-93-59-89-55-85-51-81-47-77-9-7-73-11-13-107-111-19-21-115-119-27-29-123-127-35-37-131-135-43-44-136-132-38-36-128-124-30-28-120-116-22-20-112-108-14-12-74-8-10-78-48-82-52-86-56-90-60-94-64-98-68-102-72-104-70-100-66-96-62-92-58-88-54-84-50-80-46-76-4-2-6-106-110-16-18-114-118-24-26-122-126-32-34-130-134-40-42-138-137-41-39-133-129-33-31-125-121-25-23-117-113-17-15-109-105(5-1)139(75)203-145(79)207-149(83)211-153(87)215-157(91)219-161(95)223-165(99)227-169(103)229-167(101)225-163(97)221-159(93)217-155(89)213-151(85)209-147(81)205-143(77)141(73)171(107)231-235-175(111)179(115)239-243-183(119)187(123)247-251-191(127)195(131)255-259-199(135)200(136)260-256-196(132)192(128)252-248-188(124)184(120)244-240-180(116)176(112)236-232-172(108)142(74)144(78)206-148(82)210-152(86)214-156(90)218-160(94)222-164(98)226-168(102)230-170(104)228-166(100)224-162(96)220-158(92)216-154(88)212-150(84)208-146(80)204(140(76)10 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C1=CC2=C3C=Cc4c5[C@@H]3C3=C6C2=C(C1)C=C1C=c2cc7Cc8cc9cc%10cc%11cc%12cc%13cc%14cc%15cc%16cc%17cc%18CC=c%19c%20c%18c%18c%17c%17c%16c%16c%15c%15c%14c%14c%13c%13[C@H]%12c%12c%11c%11c%10c%10c9c9c8c8c7c7c2c([C@@H]61)c1[C@H]3c2c5c3c5c4ccc4c5c5c6c3c3c2[C@H]2c1c7c1[C@@H]8c7c9c8c%10c9c%11c%10c%12c%11c%13c%12c%14c%13c%15c%14c%16c%15c%17c%16c%18c%17c%20c(cc%19)c%18=CCc%19c%20c%18c%17c%17c%16c%16c%15c%15c%14c%14c%13c%13c%12c%12[C@H]%11c%11c%10c%10c9c9c8c8c7c7c1c2c1c3c2c6c3c6c5[C@@H]5c4ccc4c5c5c6c6c%18c3c3c2c2c1c7c1c8c7c9c8c%10c9c%11c%10c%12c%11c%13[C@H]%12c%14c%13c%15c%14[C@@H]%16c%15c%17c%20c%16c%17c%15c%15c%14c%14c%13c%13c%12c%12c%11c%11c%10c%10c9c9c8c8c7c7=C%20[C@@H]%21C(=c2c17)[C@H]3c1c%18c2c3c6c6c5c5c4=CCc4c5c5c6c6c3c3c7c2c2c1c%21c1=C%18[C@@H]%20c8c8c9c9c%10c%10c%11c%11c%12[C@H]%12c%13c%13[C@@H]%14c%14c%15c%15c%17c%17c%20c%16c%19ccc%20c%16=CCC%19=c%20c%16c%17c%16c%15c%15c%14c%14c%13c%13c%12c%12c%11c%11c%10c%10c9c9c8[C@@H]%18c8c%17c1c2c1c7c2c7c3c3c6c6c5c5c4ccc4=C%18C=Cc%21c%22[C@@H]%18C%18=C(c5 |
Number of atoms | 678 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306986 |
Visibility | Public |
Molecule Tags |
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