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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) | NHWY |
Formula | C160H280N32O29C4H3NC4H10CH3 |
IUPAC InChI Key | TUZQZYNFVFCEGE-JMHFRKKLSA-N |
IUPAC InChI | InChI=1S/C160H284N32O29.4C4H11N.4C4H10.4CH4/c1-90(2)115(71-140(201)170-64-56-136(197)167-65-57-137(198)171-112(46-38-42-62-164)70-142(203)172-110(68-134(166)195)44-36-40-60-162)175-159(220)88-132(107-47-51-113(193)52-48-107)191-157(218)86-130(105(31)32)188-155(216)84-128(103(27)28)186-152(213)81-125(100(21)22)183-150(211)79-123(98(17)18)181-148(209)77-121(96(13)14)179-146(207)75-119(94(9)10)177-145(206)74-118(93(7)8)178-147(208)76-120(95(11)12)180-149(210)78-122(97(15)16)182-151(212)80-124(99(19)20)184-153(214)82-126(101(23)24)187-156(217)85-129(104(29)30)190-160(221)89-133(108-49-53-114(194)54-50-108)192-158(219)87-131(106(33)34)189-154(215)83-127(102(25)26)185-144(205)73-117(92(5)6)176-143(204)72-116(91(3)4)174-138(199)58-66-168-135(196)55-63-169-139(200)69-111(45-37-41-61-163)173-141(202)67-109(165)43-35-39-59-161;4*1-3-5-4-2;4*1-3-4-2;;;;/h47-54,90-106,109-112,115-133,193-194H,35-46,55-89,161-165H2,1-34H3,(H2,166,195)(H,167,197)(H,168,196)(H,169,200)(H,170,201)(H,171,198)(H,172,203)(H,173,202)(H,174,199)(H,175,220)(H,176,204)(H,177,206)(H,178,208)(H,179,207)(H,180,210)(H,181,209)(H,182,212)(H,183,211)(H,184,214)(H,185,205)(H,186,213)(H,187,217)(H,188,216)(H,189,215)(H,190,221)(H,191,218)(H,192,219);4*5H,3-4H2,1-2H3;4*3-4H2,1-2H3;4*1H4/t109-,110-,111+,112-,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+;;;;;;;;;;;;/m1............/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCC[C@H](CC(=O)N[C@@H](CC(=O)N)CCCCN)NC(=O)CCNC(=O)CCNC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](c1ccc(cc1)O)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](c1ccc(cc1)O)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)C[C@@H](C(C)C)NC(=O)CCNC(=O)CCNC(=O)C[C@@H](NC(=O)C[C@@H](CCCCN)N)CCCCN.CCNCC.CCNCC.CCNCC.CCNCC.CCCC.CCCC.CCCC.CCCC.C.C.C.C |
Number of atoms | 605 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 345572 |
Visibility | Public |
Molecule Tags |
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