C98H168N10O53 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)POAE
FormulaC98H168N10O53
IUPAC InChI Key
FWEARPAFQOQGBT-XTLWRYTASA-N
IUPAC InChI
InChI=1S/C98H168N10O53/c1-30(38-9-10-39-37-8-7-35-17-36(120)13-14-97(35,3)40(37)18-51(121)98(38,39)4)5-11-52(122)108-63-74(135)83(50(29-118)152-96(63)161-80-47(26-115)148-89(59(104)71(80)132)153-75-42(21-110)143-87(142)54(99)66(75)127)158-93-57(102)68(129)77(44(23-112)146-93)155-91-60(105)70(131)79(46(25-114)149-91)160-95-62(107-31(2)119)73(134)82(49(28-117)151-95)157-92-56(101)67(128)76(43(22-111)145-92)154-90-58(103)69(130)78(45(24-113)147-90)159-94-61(72(133)81(48(27-116)150-94)156-88-55(100)65(126)64(125)41(20-109)144-88)106-19-34(86(140)141)16-33(85(138)139)15-32(84(136)137)6-12-53(123)124/h30,32-51,54-83,87-96,106,109-118,120-121,125-135,142H,5-29,99-105H2,1-4H3,(H,107,119)(H,108,122)(H,123,124)(H,136,137)(H,138,139)(H,140,141)/t30-,32+,33-,34+,35-,36+,37-,38+,39-,40+,41-,42+,43-,44+,45-,46+,47+,48-,49+,50-,51-,54+,55-,56+,57-,58-,59-,60+,61+,62-,63+,64+,65-,66+,67-,68+,69+,70+,71+,72-,73+,74-,75-,76-,77+,78+,79-,80-,81-,82+,83+,87+,88+,89-,90+,91-,92-,93+,94-,95+,96+,97-,98+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)CN[C@@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2N)[C@H](CO)O[C@H]1O[C@@H]1[C@H](CO)O[C@@H]([C@@H](N)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](N)[C@@H](O[C@H]1CO)O[C@@H]1[C@@H](CO)O[C@@H]([C@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H](N)[C@H]1O)O[C@@H]1[C@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@H](N)[C@@H](O[C@@H]2CO)O[C@@H]2[C@H](O)[C@@H](N)[C@H](O)O[C@@H]2CO)[C@@H]([C@@H]1O)NC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](O)C2
Number of atoms329
Net Charge0
Forcefieldmultiple
Molecule ID714656
Tautomer Group IDNone
Visibility Public
Molecule Tags

Format

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Fragment-Based Charges

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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7:23:16 (hh:mm:ss)

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