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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) | 1NLM |
Formula | C240H442N40O40 |
IUPAC InChI Key | YOWMKBZITXMROS-AWHCMNEGSA-N |
IUPAC InChI | InChI=1S/C240H442N40O40/c1-122(2)241-201(281)83-82-163(203(283)243-124(5)6)85-165(205(285)245-126(9)10)87-167(207(287)247-128(13)14)89-169(209(289)249-130(17)18)91-171(211(291)251-132(21)22)93-173(213(293)253-134(25)26)95-175(215(295)255-136(29)30)97-177(217(297)257-138(33)34)99-179(219(299)259-140(37)38)101-181(221(301)261-142(41)42)103-183(223(303)263-144(45)46)105-185(225(305)265-146(49)50)107-187(227(307)267-148(53)54)109-189(229(309)269-150(57)58)111-191(231(311)271-152(61)62)113-193(233(313)273-154(65)66)115-195(235(315)275-156(69)70)117-197(237(317)277-158(73)74)119-199(239(319)279-160(77)78)121-200(240(320)280-161(79)80)120-198(238(318)278-159(75)76)118-196(236(316)276-157(71)72)116-194(234(314)274-155(67)68)114-192(232(312)272-153(63)64)112-190(230(310)270-151(59)60)110-188(228(308)268-149(55)56)108-186(226(306)266-147(51)52)106-184(224(304)264-145(47)48)104-182(222(302)262-143(43)44)102-180(220(300)260-141(39)40)100-178(218(298)258-139(35)36)98-176(216(296)256-137(31)32)96-17 |
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@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 | 762 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 305552 |
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.