Molecule Type | heteromolecule |
Residue Name (RNME) | LFJH |
Formula | C84H128N21O35 |
IUPAC InChI Key | UUMQGFRECIVDAV-UQMMIKMLSA-N |
IUPAC InChI | InChI=1S/C84H135N21O35/c1-30(58(85)108)4-32(60(87)110)6-39(67(94)117)18-51(79(129)130)20-41(69(96)119)8-34(62(89)112)10-43(71(98)121)22-53(81(133)134)24-45(73(100)123)12-36(64(91)114)14-47(75(102)125)26-55(83(137)138)28-49(77(104)127)16-38(66(93)116)17-50(78(105)128)29-56(84(139)140)27-48(76(103)126)15-37(65(92)115)13-46(74(101)124)25-54(82(135)136)23-44(72(99)122)11-35(63(90)113)9-42(70(97)120)21-52(80(131)132)19-40(68(95)118)7-33(61(88)111)5-31(59(86)109)2-3-57(106)107/h30-56H,2-29H2,1H3,(H2,85,108)(H2,86,109)(H2,87,110)(H2,88,111)(H2,89,112)(H2,90,113)(H2,91,114)(H2,92,115)(H2,93,116)(H2,94,117)(H2,95,118)(H2,96,119)(H2,97,120)(H2,98,121)(H2,99,122)(H2,100,123)(H2,101,124)(H2,102,125)(H2,103,126)(H2,104,127)(H2,105,128)(H,106,107)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)/t30-,31+,32+,33-,34+,35-,36+,37-,38+,39-,40+,41+,42-,43-,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54-,55+,56-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)CC[C@@H](C(=O)N)C[C@H](C(=O)N)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)N)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)N)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)N)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)N)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)N)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)N)C[C@@H](C(=O)N)C |
Number of atoms | 268 |
Net Charge | -7 |
Forcefield | multiple |
Molecule ID | 26598 |
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 | 6:22:24 (hh:mm:ss) |
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