C112H162N8O89 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1F9R
FormulaC112H162N8O89
IUPAC InChI Key
CZGHNDQCHMMZFH-IZMJKGNFSA-N
IUPAC InChI
InChI=1S/C112H170N8O89/c1-17(129)113-33-66(41(137)25(9-121)179-97(33)178)187-106-59(155)51(147)74(82(203-106)90(164)165)195-99-35(115-19(3)131)68(43(139)27(11-123)181-99)189-108-61(157)53(149)76(84(205-108)92(168)169)197-101-37(117-21(5)133)70(45(141)29(13-125)183-101)191-110-63(159)55(151)78(86(207-110)94(172)173)199-103-39(119-23(7)135)72(47(143)31(15-127)185-103)193-112-65(161)57(153)80(88(209-112)96(176)177)201-104-40(120-24(8)136)73(48(144)32(16-128)186-104)194-111-64(160)56(152)79(87(208-111)95(174)175)200-102-38(118-22(6)134)71(46(142)30(14-126)184-102)192-109-62(158)54(150)77(85(206-109)93(170)171)198-100-36(116-20(4)132)69(44(140)28(12-124)182-100)190-107-60(156)52(148)75(83(204-107)91(166)167)196-98-34(114-18(2)130)67(42(138)26(10-122)180-98)188-105-58(154)49(145)50(146)81(202-105)89(162)163/h25-88,97-112,121-128,137-161,178H,9-16H2,1-8H3,(H,113,129)(H,114,130)(H,115,131)(H,116,132)(H,117,133)(H,118,134)(H,119,135)(H,120,136)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H]([C@H]2NC(=O)C)O[C@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H]([C@H]2NC(=O)C)O[C@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H]([C@H]2NC(=O)C)O[C@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](NC(=O)C)[C@@H](O)O[C@@H]([C@@H]2O)CO)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])[C@H]([C@H]([C@H]1O)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1NC(=O)C)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1NC(=O)C)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1NC(=O)C)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O)NC(=O)C
Number of atoms371
Net Charge-8
Forcefieldmultiple
Molecule ID40041
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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

Data

Current Processing StateCompleted
Total Processing Time1 day, 18:18:57 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation