CompChem-Database: details for selected entry

CHEMBL5192112 (2534478)

FormulaC75H135N3O31
MW1574.89
InChIKeyPNKRBQDHYGMJSF-UCVJBDIJNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms244
Number_Heavy_Atoms109
Number_Rings5
Number_Bonds248
Rotat_Bonds74
Unbranched_Chain17
Chiral_Centers28
ONatoms34
HB_Donor20
HB_Acceptor21
OpenEye_HB_Donors20
OpenEye_HB_Acceptors30
Lipinski_HB_Donors20
Lipinski_HB_Acceptors34
Lipinski_Violations3
XLogP30
XLogP3.97
logP0.9105
PSA540.58
MR391.849
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1482.68377
PM7_Total_Energy_ev-20750.47923
PM7_Electronic_Energy_ev-392187.61145
PM7_Dipole_Debye17.10076
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.243
PM7_LUMO_Energy_ev-0.462
PM7_COSMO_Area_square_ang1269.82
PM7_COSMO_Volue_cubic_ang1996.96
PM7_Electron_Affinity_ev0.462
PM7_Ionization_Energy_ev9.243
PM7_Energy_Gap_ev8.781
PM7_Global_Hardness_ev4.3905
PM7_Global_Softness_ev0.2277644915157727
PM7_Chemical_Potential_ev-4.8525
PM7_Electronigativity_ev4.8525
PM7_Back_Donation_Energy_ev-1.097625
PM7_Electrophilicity_ev2.681557482063546
OPENEYE_Name(2~{S},4~{S},5~{R},6~{S})-5-acetamido-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(~{E},2~{S},3~{R})-3-hydroxy-2-(octadecanoylamino)icos-4-enoxy]tetrahydropyran-3-yl]oxy-3-hydroxy-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)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[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[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C75H135N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(86)46(78-54(89)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)43-100-71-63(96)61(94)65(52(41-82)103-71)105-73-64(97)69(109-75(74(98)99)37-48(87)55(76-44(3)84)68(108-75)57(90)49(88)38-79)66(53(42-83)104-73)106-70-56(77-45(4)85)67(59(92)51(40-81)101-70)107-72-62(95)60(93)58(91)50(39-80)102-72/h33,35,46-53,55-73,79-83,86-88,90-97H,5-32,34,36-43H2,1-4H3,(H,76,84)(H,77,85)(H,78,89)(H,98,99)/f/h76-78,98H
InChI_3D1S/C75H135N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(86)46(78-54(89)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)43-100-71-63(96)61(94)65(52(41-82)103-71)105-73-64(97)69(109-75(74(98)99)37-48(87)55(76-44(3)84)68(108-75)57(90)49(88)38-79)66(53(42-83)104-73)106-70-56(77-45(4)85)67(59(92)51(40-81)101-70)107-72-62(95)60(93)58(91)50(39-80)102-72/h33,35,46-53,55-73,79-83,86-88,90-97H,5-32,34,36-43H2,1-4H3,(H,76,84)(H,77,85)(H,78,89)(H,98,99)/b35-33+/t46-,47+,48-,49+,50+,51+,52+,53+,55+,56+,57-,58-,59-,60-,61+,62+,63+,64+,65+,66-,67+,68-,69+,70-,71+,72-,73-,75-/m0/s1
AuxInfo1/1/N:34,35,32,33,42,43,46,47,50,51,54,55,58,59,62,63,66,67,64,69,60,68,56,65,52,61,48,57,44,53,36,49,1,45,2,37,7,71,39,38,40,41,70,4,5,74,72,10,75,24,23,25,26,6,8,9,73,16,15,12,13,19,20,21,17,18,11,22,14,27,30,28,29,3,31,76,77,78,101,98,97,99,100,80,81,102,89,104,82,103,93,92,90,91,94,95,96,79,88,109,83,84,86,85,107,106,105,87,108/E:(98,99)/F:34,35,32,33,42,43,46,47,50,51,54,55,58,59,62,63,66,67,64,69,60,68,56,65,52,61,48,57,44,53,36,49,1,45,2,37,7,71,39,38,40,41,70,4,5,74,72,10,75,24,23,25,26,6,8,9,73,16,15,12,13,19,20,21,17,18,11,22,14,27,30,28,29,3,31,76,77,78,101,98,97,99,100,80,81,102,89,104,82,103,93,92,90,91,94,95,96,88,79,109,83,84,86,85,107,106,105,87,108/rA:244cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s7s8;s9;;;;s11;s12;s13;s14;s12;s13;s14;s8;s15;s16;s17;s18;s9;s19;s21;s20;s3s7;s4;s5;;;s1;s6;s23;s24;s25;s26;s34;s35;s36;s37;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62s64;s63;s65;s67s68;;;s2;s22;s70s72;s71s73;s4s8;s5s9;s6s74;d3;d4;d5;d6;s23s27;s24s28;s26s29;s25s30;s22s31;s3;s10;s12;s13;s15;s16;s19;s20;s21;s38;s39;s40;s41;s71;s72;s73;s75;s11s28;s18s27;s17s29;s14s31;s30s70;s1;s2;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;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;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s73;s74;s75;s76;s77;s78;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s101;s102;s103;s104;/rC:6.1568,9.7874,0;6.3353,10.7714,0;-1.852,1.3271,0;3.2333,.0331,0;-7.2032,5.4256,0;4.3415,12.2855,0;-.8675,.4975,0;.8675,.4975,0;-5.6075,3.6183,0;;-6.591,3.437,0;-11.0362,3.9041,0;1.6561,7.2523,0;-2.0775,4.7869,0;-6.9312,2.4966,0;-11.0391,2.9041,0;1.0118,8.0171,0;-2.7263,5.5479,0;-10.1715,4.4066,0;2.6416,7.4221,0;-1.093,4.9625,0;.8675,1.5027,0;-6.2813,1.7298,0;-10.1686,2.4015,0;1.3565,8.9613,0;-2.3871,6.4942,0;-4.9576,2.8514,0;-9.301,3.904,0;-.7538,5.9088,0;2.9863,8.3664,0;-.8675,1.5027,0;2.8903,-.9063,0;-7.5516,6.363,0;17.6001,.0894,0;-8.6276,23.2766,0;6.9197,9.1409,0;3.5786,12.932,0;-5.6812,.0858,0;-11.2961,1.0631,0;1.3513,10.7113,0;-2.4026,8.2441,0;16.8372,.7359,0;-7.8647,22.63,0;7.6826,8.4944,0;2.8157,13.5786,0;16.0743,1.3825,0;-7.1018,21.9835,0;8.4455,7.8478,0;2.0528,14.2251,0;15.3114,2.029,0;-6.3389,21.337,0;9.2084,7.2013,0;1.2899,14.8716,0;14.5486,2.6755,0;-5.576,20.6904,0;9.9713,6.5547,0;.5271,15.5182,0;13.7857,3.3221,0;-4.8131,20.0439,0;10.7341,5.9082,0;-.2358,16.1647,0;13.0228,3.9686,0;-4.0503,19.3974,0;11.497,5.2617,0;-.9987,16.8112,0;12.2599,4.6151,0;-3.2874,18.7508,0;-1.7616,17.4578,0;-2.5245,18.1043,0;4.2794,9.8921,0;3.3492,2.4534,0;5.5724,11.4179,0;1.4725,3.1448,0;4.9259,10.655,0;2.4108,2.7991,0;2.5912,.7997,0;-6.2172,5.2587,0;4.163,11.3016,0;-2.4963,2.0919,0;4.2182,.2057,0;-7.8407,4.6552,0;5.2828,12.6229,0;-5.2912,1.9033,0;-9.2951,2.8989,0;-1.3992,6.6794,0;2.3455,9.1408,0;0,2.0104,0;-2.1921,.3868,0;1.1236,-1.3417,0;-11.6362,5.548,0;1.9963,6.3119,0;-8.0508,1.1517,0;-12.7619,3.2114,0;-9.0479,5.7482,0;4.3644,7.1149,0;-.1075,4.7927,0;-5.3383,-.8535,0;-11.9405,.2984,0;1.3483,11.7113,0;-2.4114,9.2441,0;4.2875,2.1077,0;6.219,12.1808,0;1.8182,4.0831,0;2.7566,3.7374,0;-8.3156,3.7342,0;-3.842,4.1997,0;-.1118,6.6754,0;-1.4725,3.1448,0;3.6328,9.1292,0;5.6862,9.6187,0;6.806,10.9401,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-5.176,3.8708,0;-.321,-.3833,0;-6.5939,3.937,0;-11.5287,3.8178,0;1.2231,7.0023,0;-2.509,4.5344,0;-7.3649,2.7454,0;-11.2106,2.4344,0;.5788,8.2671,0;-3.1607,5.7954,0;-10.4937,4.789,0;2.6401,6.9221,0;-1.0915,4.4625,0;1.3597,1.4149,0;-6.7136,1.4785,0;-9.8487,2.0172,0;.864,9.0477,0;-2.8801,6.5776,0;-4.5224,2.6053,0;-9.1309,4.3742,0;-.3201,5.66,0;3.4186,8.1151,0;3.36,-1.0778,0;2.4206,-.7348,0;2.7189,-1.376,0;-8.0203,6.1888,0;-7.0829,6.5372,0;-7.7258,6.8316,0;17.9234,.4708,0;17.2768,-.292,0;17.9815,-.2339,0;-8.9508,22.8951,0;-8.3043,23.658,0;-9.009,23.5998,0;7.243,9.5223,0;6.5965,8.7594,0;3.9019,13.3135,0;3.2553,12.5506,0;-5.2115,.2573,0;-6.1509,-.0856,0;-11.6785,1.3853,0;-10.9138,.741,0;.8513,10.7099,0;1.8513,10.7128,0;-1.9026,8.2485,0;-2.9025,8.2397,0;16.5139,.3545,0;17.1605,1.1174,0;-7.5414,23.0115,0;-8.1879,22.2486,0;8.0059,8.8758,0;7.3593,8.1129,0;3.139,13.96,0;2.4924,13.1971,0;15.7511,1.001,0;16.3976,1.7639,0;-6.7785,22.365,0;-7.4251,21.6021,0;8.7688,8.2293,0;8.1222,7.4664,0;2.3761,14.6065,0;1.7296,13.8437,0;14.9882,1.6476,0;15.6347,2.4104,0;-6.0156,21.7184,0;-6.6622,20.9555,0;9.5316,7.5827,0;8.8851,6.8198,0;1.6132,15.2531,0;.9667,14.4902,0;14.2253,2.2941,0;14.8718,3.057,0;-5.2528,21.0719,0;-5.8993,20.309,0;10.2945,6.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DuplicatesCHEMBL5192112
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192112.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192112.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192112.sdf