Click table to toggle details.
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) | 79VX |
Formula | C231H389N71O60S5 |
IUPAC InChI Key | HVQFDHHKFCAOLC-CMJBOXJFSA-N |
IUPAC InChI | InChI=1S/C231H394N71O60S5/c1-27-121(22)184(297-223(356)185(122(23)305)298-189(322)135(238)93-169(241)310)221(354)276-143(52-41-75-257-230(249)250)200(333)293-181(118(16)17)218(351)285-153(89-124-44-29-28-30-45-124)206(339)287-159(86-115(10)11)226(359)302-78-43-54-165(302)215(348)284-156(95-171(243)312)208(341)269-139(47-32-36-69-233)193(326)271-144(58-61-167(239)308)201(334)300-187(136(65-76-258-231(251)252)264-173(314)63-56-127-88-125(98-259-188(321)134(237)90-128-99-253-109-262-128)87-126-55-57-130-131(178(126)127)92-166(307)133(132(130)103-303)105-362-79-72-236)224(357)299-186(123(24)306)222(355)296-183(120(20)21)220(353)295-182(119(18)19)219(352)286-157(96-172(244)313)210(343)294-180(117(14)15)217(350)275-142(51-40-74-256-229(247)248)195(328)282-155(94-170(242)311)191(324)261-101-174(315)265-146(66-80-366-25)197(330)288-160(104-304)211(344)279-152(85-114(8)9)205(338)281-154(91-129-100-254-110-263-129)207(340)283-158(97-177(319)320)209(342)290-161(106-363)212(345)280-151(84-113(6)7) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CS)CS)CCC(=O)O)CCC(=O)N)CC(C)C)CCCNC(=[NH2])N)C(C)C)CCCC[NH3])CC(C)C)CCCC[NH3])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](NC(=O)CCc1cc(CNC(=O)[C@@H](C[C@H]2NC=[N]=C2)[NH3])cc2c1c1CC(=O)[C@H]([C@@H](c1cc2)CO)CO/C=C/[NH3])CCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(=O)N)[NH3])CCCNC(=[NH2])N)Cc1ccccc1)CC(C)C)CC(=O)N)CCCC[NH3])CCC(=O)N)CC(=O)N)CCCNC(=[NH2])N)CC(=O)N)CCSC)CO)CC(C)C)C[C@H]1NC=[N]=C1)CC(=O)O)CS)CC(C)C)CCSC |
Number of atoms | 756 |
Net Charge | 3 |
Forcefield | multiple |
Molecule ID | 324302 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.