CompChem-Database: details for selected entry

ChEBI184228_s0 (98958)

FormulaC55H102N2O16
MW1047.41
InChIKeyZHNKBYJDADPECR-AOFKLSMANA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms175
Number_Heavy_Atoms73
Number_Rings2
Number_Bonds176
Rotat_Bonds55
Unbranched_Chain19
Chiral_Centers13
ONatoms18
HB_Donor11
HB_Acceptor12
OpenEye_HB_Donors11
OpenEye_HB_Acceptors15
Lipinski_HB_Donors11
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP9.27
logP6.9032
PSA294.26
MR283.245
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-846.4239
PM7_Total_Energy_ev-13234.04327
PM7_Electronic_Energy_ev-180812.92789
PM7_Dipole_Debye4.26661
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.813
PM7_LUMO_Energy_ev0.394
PM7_COSMO_Area_square_ang1051.11
PM7_COSMO_Volue_cubic_ang1415.51
PM7_Electron_Affinity_ev-0.394
PM7_Ionization_Energy_ev9.813
PM7_Energy_Gap_ev10.207
PM7_Global_Hardness_ev5.1035
PM7_Global_Softness_ev0.19594396002743217
PM7_Chemical_Potential_ev-4.7095
PM7_Electronigativity_ev4.7095
PM7_Back_Donation_Energy_ev-1.275875
PM7_Electrophilicity_ev2.1729587782894093
OPENEYE_Name(2~{S},4~{R},5~{R},6~{R})-5-acetamido-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-2-[(~{E},2~{S},3~{R})-3-hydroxy-2-(icosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1~{S},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILESC(=CC(C(COC1C(C(C(C(O1)CO)O)OC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@@H](O)[C@H]([C@@H](O1)[C@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O
InChI1/C55H102N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(64)57-41(42(61)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-70-53-50(67)52(49(66)45(38-59)71-53)73-55(54(68)69)36-43(62)47(56-40(3)60)51(72-55)48(65)44(63)37-58/h32,34,41-45,47-53,58-59,61-63,65-67H,4-31,33,35-39H2,1-3H3,(H,56,60)(H,57,64)(H,68,69)/f/h56-57,68H
InChI_3D1S/C55H102N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(64)57-41(42(61)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-70-53-50(67)52(49(66)45(38-59)71-53)73-55(54(68)69)36-43(62)47(56-40(3)60)51(72-55)48(65)44(63)37-58/h32,34,41-45,47-53,58-59,61-63,65-67H,4-31,33,35-39H2,1-3H3,(H,56,60)(H,57,64)(H,68,69)/b34-32+/t41-,42+,43+,44+,45+,47+,48-,49-,50+,51+,52-,53+,55-/m0/s1
AuxInfo1/1/N:18,17,16,23,22,27,26,31,30,35,34,39,38,43,42,45,40,47,49,48,46,36,44,32,41,28,37,24,33,19,29,1,25,2,20,6,51,21,50,4,54,52,8,55,13,5,7,53,10,11,12,9,14,3,15,56,57,68,67,59,69,64,71,60,70,65,66,58,63,73,61,62,72/E:(68,69)/F:18,17,16,23,22,27,26,31,30,35,34,39,38,43,42,45,40,47,49,48,46,36,44,32,41,28,37,24,33,19,29,1,25,2,20,6,51,21,50,4,54,52,8,55,13,5,7,53,10,11,12,9,14,3,15,56,57,68,67,59,69,64,71,60,70,65,66,63,58,73,61,62,72/rA:175cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s6s7;;s9;s9;s7;s10;s11;s3s6;s4;;;s1;s5;s13;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s40;s39;s41;s43;s44;s45;s46;s47s48;;;s2;s12;s50s52;s51s53;s4s7;s5s54;d3;d4;d5;s13s14;s12s15;s3;s8;s10;s11;s21;s51;s52;s53;s55;s9s15;s14s50;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;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;s53;s54;s55;s56;s57;s63;s64;s65;s66;s67;s68;s69;s70;s71;/rC:2.3727,9.9777,0;2.7157,9.0383,0;-2.5903,1.1954,0;2.4945,-.0965,0;-.2744,7.8041,0;-.8675,.4975,0;.8675,.4975,0;;-1.8182,4.0831,0;-2.467,4.8442,0;-.8337,4.2588,0;.8675,1.5027,0;-2.1278,5.7904,0;-.4946,5.205,0;-.8675,1.5027,0;3.4795,.0762,0;10.7193,19.9444,0;-14.8411,20.003,0;3.0148,10.7444,0;-1.0411,8.4462,0;-2.1367,6.7904,0;10.0773,19.1777,0;-14.0744,19.361,0;3.6568,11.511,0;-1.8078,9.0882,0;9.4352,18.411,0;-13.3078,18.7189,0;4.2989,12.2777,0;-2.5744,9.7303,0;8.7932,17.6444,0;-12.5411,18.0769,0;4.9409,13.0444,0;-3.3411,10.3723,0;8.1512,16.8777,0;-11.7744,17.4348,0;5.583,13.811,0;-4.1078,11.0144,0;7.5091,16.111,0;-11.0078,16.7928,0;6.225,14.5777,0;-4.8744,11.6564,0;6.8671,15.3444,0;-10.2411,16.1507,0;-5.6411,12.2984,0;-9.4744,15.5087,0;-6.4078,12.9405,0;-8.7078,14.8666,0;-7.1744,13.5825,0;-7.9411,14.2246,0;.7895,6.7383,0;2.1639,5.0215,0;2.0736,8.2717,0;1.4725,3.1448,0;1.4316,7.505,0;1.8182,4.0831,0;1.8525,.6702,0;.6649,8.1471,0;-3.2346,1.9602,0;2.1516,-1.0358,0;-.4471,6.8191,0;-1.1399,5.9756,0;0,2.0104,0;-2.9305,.2551,0;1.1236,-1.3417,0;-3.5827,3.4959,0;-.8308,3.2588,0;-3.1366,6.7815,0;2.5096,5.9598,0;2.8403,7.6296,0;2.4108,2.7991,0;2.7566,3.7374,0;-1.2132,2.441,0;.1475,5.9717,0;1.8803,10.064,0;3.2082,8.952,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.2498,3.8306,0;-2.9015,5.0916,0;-.341,4.1739,0;1.3597,1.4149,0;-2.6208,5.8739,0;-.0608,4.9563,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;11.1027,19.6233,0;10.336,20.2654,0;11.0404,20.3277,0;-14.5201,20.3863,0;-15.1621,19.6197,0;-15.2244,20.324,0;3.3981,10.4233,0;2.6315,11.0654,0;-1.3621,8.0628,0;-.7201,8.8295,0;-2.1411,7.2904,0;-1.6367,6.7948,0;9.694,19.4987,0;10.4606,18.8567,0;-13.7534,19.7443,0;-14.3955,18.9776,0;4.0402,11.19,0;3.2735,11.8321,0;-2.1288,8.7049,0;-1.4868,9.4716,0;9.0519,18.7321,0;9.8186,18.09,0;-12.9867,19.1022,0;-13.6288,18.3356,0;4.6822,11.9567,0;3.9155,12.5987,0;-2.8955,9.3469,0;-2.2534,10.1136,0;8.4099,17.9654,0;9.1765,17.3233,0;-12.2201,18.4602,0;-12.8621,17.6935,0;5.3243,12.7233,0;4.5576,13.3654,0;-3.6621,9.989,0;-3.0201,10.7556,0;7.7678,17.1987,0;8.5345,16.5567,0;-11.4534,17.8182,0;-12.0955,17.0515,0;5.9663,13.49,0;5.1996,14.1321,0;-4.4288,10.631,0;-3.7868,11.3977,0;7.1258,16.4321,0;7.8924,15.79,0;-10.6867,17.1761,0;-11.3288,16.4094,0;6.6084,14.2567,0;5.8417,14.8987,0;-5.1955,11.2731,0;-4.5534,12.0397,0;6.4837,15.6654,0;7.2504,15.0233,0;-9.9201,16.5341,0;-10.5621,15.7674,0;-5.9621,11.9151,0;-5.3201,12.6818,0;-9.1534,15.892,0;-9.7955,15.1253,0;-6.7288,12.5572,0;-6.0868,13.3238,0;-8.3867,15.25,0;-9.0288,14.4833,0;-7.4955,13.1992,0;-6.8534,13.9659,0;-7.6201,14.6079,0;-8.2621,13.8413,0;1.1729,6.4173,0;.4062,7.0594,0;2.6331,4.8486,0;1.6948,5.1943,0;1.6903,8.5927,0;1.0033,3.3177,0;1.8149,7.184,0;1.349,4.256,0;2.0239,1.1399,0;.7513,8.6395,0;-3.4227,.1673,0;.9521,-1.8113,0;-4.0757,3.5794,0;-.397,3.01,0;-3.3904,7.2123,0;3.0024,6.0447,0;3.31,7.8011,0;2.7951,3.119,0;3.1408,4.0573,0;
DuplicatesChEBI184228_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184228_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184228_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184228_s0.sdf