CompChem-Database: details for selected entry

ChEBI190307 (104391)

FormulaC56H106N2O16
MW1063.46
InChIKeyGUPYWPLMRODOQK-LSSLECHXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms180
Number_Heavy_Atoms74
Number_Rings3
Number_Bonds182
Rotat_Bonds52
Unbranched_Chain23
Chiral_Centers16
ONatoms18
HB_Donor10
HB_Acceptor10
OpenEye_HB_Donors10
OpenEye_HB_Acceptors16
Lipinski_HB_Donors10
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP10.27
logP7.0222
PSA275.42
MR286.772
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-855.68639
PM7_Total_Energy_ev-13410.55758
PM7_Electronic_Energy_ev-189929.71381
PM7_Dipole_Debye3.2905
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.272
PM7_LUMO_Energy_ev0.59
PM7_COSMO_Area_square_ang1104.46
PM7_COSMO_Volue_cubic_ang1404.02
PM7_Electron_Affinity_ev-0.59
PM7_Ionization_Energy_ev9.272
PM7_Energy_Gap_ev9.862
PM7_Global_Hardness_ev4.931
PM7_Global_Softness_ev0.2027986209693774
PM7_Chemical_Potential_ev-4.341
PM7_Electronigativity_ev4.341
PM7_Back_Donation_Energy_ev-1.23275
PM7_Electrophilicity_ev1.9107970999797201
OPENEYE_Name~{N}-[(1~{S})-1-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]undecyl]tetracosanamide
SMILESC(=O)(C)NC1C(C(C(OC1OCC(CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)C)O)O)O
Canonical_SMILESCCCCCCCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI1/C56H106N2O16/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-44(62)58-41(34-32-30-28-14-12-10-8-6-2)38-69-54-45(57-40(4)61)53(74-55-50(67)48(65)46(63)39(3)70-55)52(43(37-60)72-54)73-56-51(68)49(66)47(64)42(36-59)71-56/h39,41-43,45-56,59-60,63-68H,5-38H2,1-4H3,(H,57,61)(H,58,62)/f/h57-58H
InChI_3D1S/C56H106N2O16/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-44(62)58-41(34-32-30-28-14-12-10-8-6-2)38-69-54-45(57-40(4)61)53(74-55-50(67)48(65)46(63)39(3)70-55)52(43(37-60)72-54)73-56-51(68)49(66)47(64)42(36-59)71-56/h39,41-43,45-56,59-60,63-68H,5-38H2,1-4H3,(H,57,61)(H,58,62)/t39-,41-,42+,43+,45+,46+,47-,48+,49-,50-,51+,52+,53+,54+,55-,56-/m0/s1
AuxInfo1/1/N:20,21,19,18,25,26,28,29,31,32,34,35,37,38,40,42,44,46,48,50,49,47,45,43,41,39,36,51,33,52,30,53,27,54,22,23,24,55,12,1,56,13,14,2,3,7,8,5,6,10,11,9,4,15,16,17,57,58,70,71,59,60,66,67,64,65,68,69,74,61,62,63,73,72/F:m/rA:180cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s4;s5;s6;s7;s8;s9;s3;s10;s11;s1;s12;;;s2;s13;s14;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48s49;s38;s51;s52;s53;;s54s55;s1s3;s2s56;d1;d2;s12s16;s13s17;s14s15;s5;s6;s7;s8;s10;s11;s23;s24;s4s16;s9s17;s15s55;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s58;s64;s65;s66;s67;s68;s69;s70;s71;/rC:-2.4473,-1.3237,0;-3.97,2.473,0;-.8675,.4975,0;;2.6377,-3.6084,0;5.2096,1.5578,0;1.7746,-4.1135,0;4.8749,2.5002,0;.8675,.4975,0;2.6376,-2.6083,0;4.5652,.793,0;.9026,-3.6135,0;3.8858,2.6796,0;.8675,1.5027,0;-.8675,1.5027,0;1.7656,-2.1083,0;3.5762,.9724,0;-2.7875,-2.264,0;-.8229,-3.3215,0;15.1925,8.9381,0;-14.4039,-.9116,0;-4.1456,3.4575,0;4.4956,4.3199,0;1.4725,3.1448,0;14.208,8.7625,0;-13.4194,-.736,0;-4.3212,4.4419,0;13.2236,8.5869,0;-12.435,-.5604,0;-4.4968,5.4264,0;12.2391,8.4114,0;-11.4505,-.3848,0;-3.5123,5.602,0;11.2546,8.2358,0;-10.466,-.2093,0;-2.5279,5.7776,0;10.2702,8.0602,0;-9.4816,-.0337,0;-1.5434,5.9532,0;9.2857,7.8846,0;-.5589,6.1287,0;8.3012,7.709,0;.4255,6.3043,0;7.3168,7.5334,0;1.41,6.4799,0;6.3323,7.3578,0;2.3944,6.6555,0;5.3478,7.1823,0;3.3789,6.8311,0;4.3634,7.0067,0;-8.4971,.1419,0;-7.5126,.3175,0;-6.5282,.4931,0;-5.5437,.6687,0;-3.5748,1.0198,0;-4.5592,.8443,0;-1.4629,-1.1481,0;-4.7348,1.8287,0;-3.0916,-.5589,0;-3.0297,2.1328,0;.8937,-2.6083,0;3.2315,1.9166,0;0,2.0104,0;4.3605,-3.301,0;6.3292,.2128,0;2.906,-5.4485,0;6.6003,2.7923,0;2.9778,-1.668,0;4.2195,-.1453,0;4.8441,5.2572,0;1.8182,4.0831,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.36,.5838,0;-.321,-.3833,0;2.8106,-4.0775,0;5.6441,1.8052,0;1.4547,-4.4978,0;4.8778,3.0001,0;1.0376,.0273,0;3.1301,-2.6947,0;4.9975,.5417,0;.7339,-4.0841,0;3.455,2.9334,0;1.3597,1.4149,0;-1.0404,1.9719,0;2.0866,-1.725,0;3.5747,.4724,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.3159,-3.238,0;15.2803,8.4459,0;15.1047,9.4303,0;15.6847,9.0259,0;-14.4917,-.4194,0;-14.3161,-1.4038,0;-14.8961,-.9994,0;-3.6534,3.5453,0;-4.6379,3.3697,0;4.9643,4.1456,0;4.027,4.4941,0;1.0033,3.3177,0;1.9417,2.9719,0;14.1202,9.2548,0;14.2958,8.2703,0;-13.5072,-.2438,0;-13.3316,-1.2282,0;-3.829,4.5297,0;-4.8134,4.3542,0;13.1358,9.0792,0;13.3113,8.0947,0;-12.5227,-.0682,0;-12.3472,-1.0527,0;-4.989,5.3386,0;-4.5846,5.9186,0;12.1513,8.9036,0;12.3269,7.9191,0;-11.5383,.1074,0;-11.3627,-.8771,0;-3.4245,5.1098,0;-3.6001,6.0942,0;11.1668,8.728,0;11.3424,7.7435,0;-10.5538,.283,0;-10.3782,-.7015,0;-2.4401,5.2853,0;-2.6157,6.2698,0;10.1824,8.5524,0;10.358,7.568,0;-9.5694,.4586,0;-9.3938,-.5259,0;-1.4556,5.4609,0;-1.6312,6.4454,0;9.1979,8.3768,0;9.3735,7.3924,0;-.4712,5.6365,0;-.6467,6.621,0;8.2134,8.2013,0;8.389,7.2168,0;.5133,5.8121,0;.3377,6.7966,0;7.229,8.0257,0;7.4046,7.0412,0;1.4978,5.9877,0;1.3222,6.9722,0;6.2445,7.8501,0;6.4201,6.8656,0;2.4822,6.1633,0;2.3067,7.1477,0;5.26,7.6745,0;5.4356,6.69,0;3.4667,6.3389,0;3.2911,7.3233,0;4.2756,7.4989,0;4.4512,6.5144,0;-8.5849,.6341,0;-8.4093,-.3503,0;-7.6004,.8097,0;-7.4248,-.1747,0;-6.616,.9853,0;-6.4404,.0009,0;-5.6315,1.1609,0;-5.4559,.1764,0;-3.6626,1.5121,0;-3.487,.5276,0;-4.4714,.352,0;-1.1407,-1.5305,0;-5.205,1.9988,0;4.6827,-3.6834,0;6.8219,.2977,0;2.7373,-5.9192,0;6.7746,3.2609,0;3.47,-1.5802,0;4.5394,-.5296,0;5.3371,5.3406,0;1.4983,4.4674,0;
DuplicatesChEBI190307
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190307.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190307.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190307.sdf