CompChem-Database: details for selected entry

CHEMBL5196458 (2539245)

FormulaC75H133N3O31
MW1572.88
InChIKeyPNFIXYPYYQIEBD-UCVJBDIJNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms242
Number_Heavy_Atoms109
Number_Rings5
Number_Bonds246
Rotat_Bonds73
Unbranched_Chain17
Chiral_Centers28
ONatoms34
HB_Donor20
HB_Acceptor21
OpenEye_HB_Donors20
OpenEye_HB_Acceptors30
Lipinski_HB_Donors20
Lipinski_HB_Acceptors34
Lipinski_Violations3
XLogP30
XLogP2.9
logP0.6865
PSA540.58
MR391.375
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1461.18305
PM7_Total_Energy_ev-20722.89386
PM7_Electronic_Energy_ev-386221.13773
PM7_Dipole_Debye15.7073
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.253
PM7_LUMO_Energy_ev-0.251
PM7_COSMO_Area_square_ang1305.19
PM7_COSMO_Volue_cubic_ang1970.36
PM7_Electron_Affinity_ev0.251
PM7_Ionization_Energy_ev9.253
PM7_Energy_Gap_ev9.002
PM7_Global_Hardness_ev4.501
PM7_Global_Softness_ev0.22217285047767163
PM7_Chemical_Potential_ev-4.752
PM7_Electronigativity_ev4.752
PM7_Back_Donation_Energy_ev-1.12525
PM7_Electrophilicity_ev2.508498555876472
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-[[(~{Z})-octadec-11-enoyl]amino]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(=CCCCCCCCCCC(=O)NC(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)C(C=CCCCCCCCCCCCCCCC)O)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCC/C=CCCCCCC)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/C75H133N3O31/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/h16,18,33,35,46-53,55-73,79-83,86-88,90-97H,5-15,17,19-32,34,36-43H2,1-4H3,(H,76,84)(H,77,85)(H,78,89)(H,98,99)/f/h76-78,98H
InChI_3D1S/C75H133N3O31/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/h16,18,33,35,46-53,55-73,79-83,86-88,90-97H,5-15,17,19-32,34,36-43H2,1-4H3,(H,76,84)(H,77,85)(H,78,89)(H,98,99)/b18-16-,35-33+/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:37,36,34,35,47,46,53,52,58,54,62,48,65,38,67,1,69,2,68,39,66,49,64,55,60,59,56,63,50,61,40,57,3,51,4,41,9,71,43,42,44,45,70,6,7,74,72,12,75,26,25,27,28,8,10,11,73,18,17,14,15,21,22,23,19,20,13,24,16,29,32,30,31,5,33,76,77,78,101,98,97,99,100,80,81,102,89,104,82,103,93,92,90,91,94,95,96,79,88,109,83,84,86,85,107,106,105,87,108/E:(98,99)/F:37,36,34,35,47,46,53,52,58,54,62,48,65,38,67,1,69,2,68,39,66,49,64,55,60,59,56,63,50,61,40,57,3,51,4,41,9,71,43,42,44,45,70,6,7,74,72,12,75,26,25,27,28,8,10,11,73,18,17,14,15,21,22,23,19,20,13,24,16,29,32,30,31,5,33,76,77,78,101,98,97,99,100,80,81,102,89,104,82,103,93,92,90,91,94,95,96,88,79,109,83,84,86,85,107,106,105,87,108/rA:242cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;;s9s10;s11;;;;s13;s14;s15;s16;s14;s15;s16;s10;s17;s18;s19;s20;s11;s21;s23;s22;s5s9;s6;s7;;;s1;s2;s3;s8;s25;s26;s27;s28;s36;s37;s38;s39;s40;s41;s46;s47;s48s52;s49;s50;s51;s53;s55;s56;s57;s58;s59s61;s60;s62;s64;s65;s66;s67s68;;;s4;s24;s70s72;s71s73;s6s10;s7s11;s8s74;d5;d6;d7;d8;s25s29;s26s30;s28s31;s27s32;s24s33;s5;s12;s14;s15;s17;s18;s21;s22;s23;s42;s43;s44;s45;s71;s72;s73;s75;s13s30;s20s29;s19s31;s16s33;s32s70;s1;s2;s3;s4;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;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:-3.7438,18.9856,0;-3.9223,18.0016,0;7.6878,12.5745,0;6.7039,12.7529,0;-1.852,1.3271,0;3.2333,.0331,0;-7.2032,5.4256,0;3.7065,11.5363,0;-.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;-1.274,23.4466,0;17.3858,24.0177,0;-4.5067,19.6321,0;-3.1594,17.3551,0;8.3343,13.3374,0;2.9437,12.1828,0;-5.6812,.0858,0;-11.2961,1.0631,0;1.3535,9.9613,0;-2.4026,8.2441,0;-1.9206,22.6837,0;16.7393,23.2549,0;-3.8602,20.395,0;-2.3965,16.7086,0;8.9809,14.1002,0;2.1808,12.8294,0;-2.5671,21.9208,0;16.0928,22.492,0;-3.2136,21.1579,0;-1.6336,16.062,0;9.6274,14.8631,0;1.4179,13.4759,0;15.4462,21.7291,0;-.8708,15.4155,0;10.2739,15.626,0;.655,14.1224,0;14.7997,20.9662,0;-.1079,14.769,0;10.9205,16.3889,0;14.1532,20.2033,0;11.567,17.1518,0;13.5066,19.4404,0;12.2135,17.9147,0;12.8601,18.6776,0;4.7643,10.4643,0;3.3492,2.4534,0;6.0573,11.9901,0;1.4725,3.1448,0;5.4108,11.2272,0;2.4108,2.7991,0;2.5912,.7997,0;-6.2172,5.2587,0;4.6479,11.8737,0;-2.4963,2.0919,0;4.2182,.2057,0;-7.8407,4.6552,0;3.5281,10.5524,0;-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;1.3506,10.9613,0;-2.4114,9.2441,0;4.2875,2.1077,0;6.8202,11.3435,0;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;4.1177,9.7014,0;-3.2731,19.1543,0;-4.393,17.8329,0;7.8565,12.1038,0;6.5352,13.2236,0;-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;-1.6555,23.7698,0;-.8926,23.1233,0;-.9508,23.828,0;17.0044,24.341,0;17.7673,23.6945,0;17.7091,24.3992,0;-4.8882,19.9554,0;-4.83,19.2507,0;-2.8361,17.7366,0;-3.4827,16.9737,0;7.9529,13.6606,0;8.7158,13.0141,0;2.6204,11.8014,0;3.2669,12.5643,0;-5.2115,.2573,0;-6.1509,-.0856,0;-11.6785,1.3853,0;-10.9138,.741,0;.8535,9.9599,0;1.8535,9.9628,0;-1.9026,8.2485,0;-2.9025,8.2397,0;-1.5391,22.3604,0;-2.302,23.0069,0;17.1207,22.9316,0;16.3578,23.5781,0;-4.2416,20.7183,0;-3.4787,20.0717,0;-2.0733,17.09,0;-2.7198,16.3271,0;8.5994,14.4235,0;9.3623,13.777,0;1.8575,12.4479,0;2.504,13.2108,0;-2.1857,21.5975,0;-2.9486,22.244,0;16.4742,22.1687,0;15.7113,22.8152,0;-3.5951,21.4812,0;-2.8322,20.8346,0;-1.3104,16.4435,0;-1.9569,15.6806,0;9.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DuplicatesCHEMBL5196458
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196458.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196458.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196458.sdf