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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) | XCN0 |
Formula | C180H332N30O30 |
IUPAC InChI Key | BLLSVWZERUEYGR-YRPCWQQZSA-N |
IUPAC InChI | InChI=1S/C180H332N30O30/c1-92(2)181-151(211)63-62-123(153(213)183-94(5)6)65-125(155(215)185-96(9)10)67-127(157(217)187-98(13)14)69-129(159(219)189-100(17)18)71-131(161(221)191-102(21)22)73-133(163(223)193-104(25)26)75-135(165(225)195-106(29)30)77-137(167(227)197-108(33)34)79-139(169(229)199-110(37)38)81-141(171(231)201-112(41)42)83-143(173(233)203-114(45)46)85-145(175(235)205-116(49)50)87-147(177(237)207-118(53)54)89-149(179(239)209-120(57)58)91-150(180(240)210-121(59)60)90-148(178(238)208-119(55)56)88-146(176(236)206-117(51)52)86-144(174(234)204-115(47)48)84-142(172(232)202-113(43)44)82-140(170(230)200-111(39)40)80-138(168(228)198-109(35)36)78-136(166(226)196-107(31)32)76-134(164(224)194-105(27)28)74-132(162(222)192-103(23)24)72-130(160(220)190-101(19)20)70-128(158(218)188-99(15)16)68-126(156(216)186-97(11)12)66-124(154(214)184-95(7)8)64-122(61)152(212)182-93(3)4/h92-150H,62-91H2,1-61H3,(H,181,211)(H,182,212)(H,183,213)(H,184,214)(H,185,215)(H,186,216)(H,187,217)(H,188,218)(H,189,219)(H,190,220)(H,191,221)(H,192,222)(H,193,223)(H,194,224)(H,195,225)(H,196,226)(H,197,227)(H,198,228)(H,199,229)(H,200,230)(H,201,231)(H,202,232)(H,203,233)(H,204,234)(H,205,235)(H,206,236)(H,207,237)(H,208,238)(H,209,239)(H,210,240)/t122-,123-,124+,125-,126+,127-,128+,129-,130+,131-,132+,133-,134+,135-,136+,137-,138+,139-,140+,141-,142+,143-,144+,145-,146+,147-,148+,149-,150+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(NC(=O)CC[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@H](C(=O)NC(C)C)C[C@@H](C(=O)NC(C)C)C)C |
Number of atoms | 572 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363465 |
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.