C96H146N24O40 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZI7J
FormulaC96H146N24O40
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 atoms306
Net Charge-8
Forcefieldmultiple
Molecule ID30149
Visibility Public
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Processing Information

QM Processing Stage

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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:

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Current Processing StateCompleted
Total Processing Time8:21:18 (hh:mm:ss)

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