Molecule Type | heteromolecule |
Residue Name (RNME) | ZI7J |
Formula | C96H146N24O40 |
IUPAC InChI Key | BIJMAQLZNXNJOS-RSAMWDRTSA-N |
IUPAC InChI | InChI=1S/C96H154N24O40/c1-34(66(98)122)4-36(67(99)123)20-58(90(147)148)21-45(76(108)132)8-39(70(102)126)9-47(78(110)134)24-60(92(151)152)25-49(80(112)136)12-41(72(104)128)13-51(82(114)138)28-62(94(155)156)29-53(84(116)140)16-43(74(106)130)17-55(86(118)142)32-64(96(159)160)33-57(88(120)144)19-44(75(107)131)18-56(87(119)143)31-63(95(157)158)30-54(85(117)141)15-42(73(105)129)14-52(83(115)139)27-61(93(153)154)26-50(81(113)137)11-40(71(103)127)10-48(79(111)135)23-59(91(149)150)22-46(77(109)133)7-38(69(101)125)6-37(68(100)124)5-35(89(145)146)2-3-65(97)121/h34-64H,2-33H2,1H3,(H2,97,121)(H2,98,122)(H2,99,123)(H2,100,124)(H2,101,125)(H2,102,126)(H2,103,127)(H2,104,128)(H2,105,129)(H2,106,130)(H2,107,131)(H2,108,132)(H2,109,133)(H2,110,134)(H2,111,135)(H2,112,136)(H2,113,137)(H2,114,138)(H2,115,139)(H2,116,140)(H2,117,141)(H2,118,142)(H2,119,143)(H2,120,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)/t34-,35+,36-,37+,38+,39-,40+,41-,42+,43-,44+,45+,46 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NC(=O)CC[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[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 |
Number of atoms | 306 |
Net Charge | -8 |
Forcefield | multiple |
Molecule ID | 30149 |
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 | 8:21:18 (hh:mm:ss) |
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