Molecule Type | heteromolecule |
Residue Name (RNME) | 7Z4M |
Formula | C167H179N19O15 |
IUPAC InChI Key | DKWLWLQHJQXWDF-PCVIYSIBSA-N |
IUPAC InChI | InChI=1S/C167H185N19O15/c1-105(2)97-140(168)155(194)200-138-89-33-109(34-90-138)100-144(153(192)173-132-79-65-122(66-80-132)166(23,24)125-71-85-134(86-72-125)185-103-146(179-182-185)112-39-45-115(46-40-112)149(188)176-142(99-108-31-87-137(88-32-108)199-154(193)106(3)170-157(196)162(13,14)15)151(190)171-130-75-61-120(62-76-130)164(19,20)123-67-81-133(82-68-123)174-158(197)163(16,17)18)177-150(189)116-47-41-113(42-48-116)147-104-186(183-180-147)135-83-69-124(70-84-135)165(21,22)121-63-77-131(78-64-121)172-152(191)143(101-110-35-91-139(92-36-110)201-156(195)141(169)98-107-29-26-25-27-30-107)175-148(187)114-43-37-111(38-44-114)145-102-184(181-178-145)95-28-96-198-136-93-73-129(74-94-136)167(126-55-49-117(50-56-126)159(4,5)6,127-57-51-118(52-58-127)160(7,8)9)128-59-53-119(54-60-128)161(10,11)12/h25-27,29-94,105-106,140-144,181-183H,28,95-104,168-169H2,1-24H3,(H,170,196)(H,171,190)(H,172,191)(H,173,192)(H,174,197)(H,175,187)(H,176,188)(H,177,189)/t106-,140-,141-,142-,143-,144-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(C[C@@H](C(=O)Oc1ccc(cc1)C[C@@H](C(=O)Nc1ccc(cc1)C(c1ccc(cc1)N1NN=C(C1)c1ccc(cc1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(c1ccc(cc1)NC(=O)C(C)(C)C)(C)C)Cc1ccc(cc1)OC(=O)[C@@H](NC(=O)C(C)(C)C)C)(C)C)NC(=O)c1ccc(cc1)C1=NNN(C1)c1ccc(cc1)C(c1ccc(cc1)NC(=O)[C@@H](NC(=O)c1ccc(cc1)C1=NNN(C1)CCCOc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)OC(=O)[C@H](Cc1ccccc1)N)(C)C)N)C |
Number of atoms | 380 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 354263 |
Visibility | Public |
Molecule Tags |
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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 | Completed |
Total Processing Time | 14:48:13 (hh:mm:ss) |
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