| Molecule Type | heteromolecule |
| Residue Name (RNME) | X1CO |
| Formula | C120H202N36O34 |
| IUPAC InChI Key | XVZXEIBGSIMDFY-OPDBXUEWSA-N |
| IUPAC InChI | InChI=1S/C120H205N36O34/c1-20-64(13)95(114(184)147-78(48-59(3)4)106(176)138-67(16)99(169)142-73(38-32-46-129-119(124)125)102(172)133-55-86(162)141-76(42-43-90(166)167)105(175)155-96(65(14)21-2)115(185)148-81(51-83(123)159)109(179)145-79(49-71-34-24-22-25-35-71)108(178)144-77(117(187)188)37-29-31-45-122)154-104(174)74(39-33-47-130-120(126)127)140-87(163)56-134-111(181)91(60(5)6)150-88(164)53-131-84(160)40-26-23-27-41-85(161)132-54-89(165)151-92(61(7)8)112(182)149-82(57-157)110(180)146-80(50-72-52-128-58-135-72)107(177)139-69(18)101(171)156-97(70(19)158)116(186)152-93(62(9)10)113(183)143-75(36-28-30-44-121)103(173)137-66(15)98(168)136-68(17)100(170)153-94(63(11)12)118(189)190/h22,24-25,34-35,58-70,73-82,91-97,128-130,157-158H,20-21,23,26-33,36-57,121-122,124-127H2,1-19H3,(H2,123,159)(H,131,160)(H,132,161)(H,133,172)(H,134,181)(H,136,168)(H,137,173)(H,138,176)(H,139,177)(H,140,163)(H,141,162)(H,142,169)(H,143,183)(H,144,178)(H,145,179)(H,146,180)(H,147,184)(H,148,185)(H,149,182)(H,150,164)(H,151,165)(H,152,186)(H,153,170)(H,154,174)(H,155,175)(H,156,171)(H,166,167)(H,187,188)(H,189,190)/t64-,65-,66-,67-,68-,69-,70+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,91-,92+,93-,94-,95+,96+,97-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C(C)C)NC(=O)CNC(=O)CCCCCC(=O)NCC(=O)N[C@H](C(=O)NCC(=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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)Cc1ccccc1)CC(=O)N)[C@H](CC)C)CCC(=O)O)CCCNC(=[NH2])N)C)CC(C)C)[C@H](CC)C)CCCNC(=[NH2])N)C(C)C)CO)CC1=[N]=CNC1)C |
| Number of atoms | 392 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 855892 |
| 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 | 8:52:08 (hh:mm:ss) |
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