C87H160N10O46 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)87CH
FormulaC87H160N10O46
IUPAC InChI Key
ASPGRNWRVIFQTF-CKANPBAFSA-N
IUPAC InChI
InChI=1S/C87H160N10O46/c1-25(31-8-9-32-30-7-6-28-13-29(110)10-11-86(28,4)33(30)14-44(111)87(31,32)5)12-45(112)97-55-66(123)75(43(24-107)134-85(55)143-72-40(21-104)131-82(52(94)63(72)120)139-74-42(23-106)133-83(54(65(74)122)96-27(3)109)141-70-38(19-102)129-78(50(92)61(70)118)135-67-35(16-99)125-76(124)46(88)58(67)115)140-81-49(91)60(117)69(37(18-101)128-81)137-79-51(93)62(119)71(39(20-103)130-79)142-84-53(95-26(2)108)64(121)73(41(22-105)132-84)138-80-48(90)59(116)68(36(17-100)127-80)136-77-47(89)57(114)56(113)34(15-98)126-77/h25-44,46-85,95-96,98-111,113-124H,6-24,89,92-93H2,1-5,88,90-91,94H3,(H,97,112)/t25-,26-,27-,28-,29+,30+,31-,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,46-,47+,48-,49+,50+,51+,52+,53+,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-,84-,85-,86+,87-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N[C@@H](O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@@H]2[C@@H](CO)O[C@H]([C@H]([C@H]2O)[NH3+])O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N[C@@H](O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1[NH3+])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)O)NC(=O)C[C@@H]([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](C2)O)C
Number of atoms303
Net Charge4
Forcefieldmultiple
Molecule ID331610
Visibility Public
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Force Field Parameters

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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.

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Data

Current Processing StateCompleted
Total Processing Time4:34:13 (hh:mm:ss)

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