C119H133N16O21 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)830M
FormulaC119H133N16O21
IUPAC InChI Key
NTERLHMZOYFADT-OQHAWYQVSA-N
IUPAC InChI
InChI=1S/C119H135N16O21/c1-67(2)53-93(114(150)127-91(32-14-17-51-121)112(148)132-97(60-80-63-123-89-30-12-11-29-84(80)89)117(153)130-95(56-71-34-44-82(137)45-35-71)115(151)128-92(33-15-18-52-122)113(149)133-98(62-102(142)143)110(146)124-64-99(138)125-81(65-136)61-101(140)141)134-119(155)107(68(3)4)135-118(154)96(55-70-23-9-6-10-24-70)131-116(152)94(54-69-21-7-5-8-22-69)129-111(147)90(31-13-16-50-120)126-100(139)66-156-83-58-78(108(144)87-48-42-76-38-36-72-25-19-27-74-40-46-85(87)105(76)103(72)74)57-79(59-83)109(145)88-49-43-77-39-37-73-26-20-28-75-41-47-86(88)106(77)104(73)75/h5-12,19-30,34-49,57-59,63,65,67-68,81,90-98,100,107,123,126,137,139H,13-18,31-33,50-56,60-62,64,66H2,1-4,120-122H3,(H,124,146)(H,125,138)(H,127,150)(H,128,151)(H,129,147)(H,130,153)(H,131,152)(H,132,148)(H,133,149)(H,134,155)(H,135,154)(H,140,141)(H,142,143)/t81-,90-,91-,92-,93-,94-,95-,96-,97-,98-,100+,107-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C=O)CC(=O)O)CCCC[NH3])Cc1ccc(cc1)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N[C@@H](COc1cc(cc(c1)C(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1)C(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1)O)CCCC[NH3])Cc1ccccc1)Cc1ccccc1)CC(C)C
Number of atoms289
Net Charge1
Forcefieldmultiple
Molecule ID701596
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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.

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Data

Current Processing StateCompleted
Total Processing Time5:47:08 (hh:mm:ss)

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