CompChem-Database: details for selected entry

CHEMBL5193411 (2535908)

FormulaC69H121N3O31
MW1488.72
InChIKeySRMDKGJBTMDKAF-WNPRVAPMNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms224
Number_Heavy_Atoms103
Number_Rings5
Number_Bonds228
Rotat_Bonds67
Unbranched_Chain15
Chiral_Centers28
ONatoms34
HB_Donor20
HB_Acceptor21
OpenEye_HB_Donors20
OpenEye_HB_Acceptors30
Lipinski_HB_Donors20
Lipinski_HB_Acceptors34
Lipinski_Violations3
XLogP30
XLogP-0.06
logP-1.6541
PSA540.58
MR362.533
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1438.25784
PM7_Total_Energy_ev-19823.54426
PM7_Electronic_Energy_ev-366681.27674
PM7_Dipole_Debye11.44079
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.268
PM7_LUMO_Energy_ev0.161
PM7_COSMO_Area_square_ang1167.41
PM7_COSMO_Volue_cubic_ang1852.58
PM7_Electron_Affinity_ev-0.161
PM7_Ionization_Energy_ev9.268
PM7_Energy_Gap_ev9.429
PM7_Global_Hardness_ev4.7145
PM7_Global_Softness_ev0.21211157068618094
PM7_Chemical_Potential_ev-4.5535
PM7_Electronigativity_ev4.5535
PM7_Back_Donation_Energy_ev-1.178625
PM7_Electrophilicity_ev2.1989990720118784
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})-tetradec-9-enoyl]amino]octadec-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(=CCCCCCCCC(=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=CCCCCCCCCCCCCC)O)CCCC
Canonical_SMILESCCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCC/C=CCCCC)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/C69H121N3O31/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-41(80)40(72-48(83)30-28-26-24-22-19-16-14-12-10-8-6-2)37-94-65-57(90)55(88)59(46(35-76)97-65)99-67-58(91)63(103-69(68(92)93)31-42(81)49(70-38(3)78)62(102-69)51(84)43(82)32-73)60(47(36-77)98-67)100-64-50(71-39(4)79)61(53(86)45(34-75)95-64)101-66-56(89)54(87)52(85)44(33-74)96-66/h12,14,27,29,40-47,49-67,73-77,80-82,84-91H,5-11,13,15-26,28,30-37H2,1-4H3,(H,70,78)(H,71,79)(H,72,83)(H,92,93)/f/h70-72,92H
InChI_3D1S/C69H121N3O31/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-41(80)40(72-48(83)30-28-26-24-22-19-16-14-12-10-8-6-2)37-94-65-57(90)55(88)59(46(35-76)97-65)99-67-58(91)63(103-69(68(92)93)31-42(81)49(70-38(3)78)62(102-69)51(84)43(82)32-73)60(47(36-77)98-67)100-64-50(71-39(4)79)61(53(86)45(34-75)95-64)101-66-56(89)54(87)52(85)44(33-74)96-66/h12,14,27,29,40-47,49-67,73-77,80-82,84-91H,5-11,13,15-26,28,30-37H2,1-4H3,(H,70,78)(H,71,79)(H,72,83)(H,92,93)/b14-12-,29-27+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51-,52-,53-,54-,55+,56+,57+,58+,59+,60-,61+,62-,63+,64-,65+,66-,67-,69-/m0/s1
AuxInfo1/1/N:37,36,34,35,47,46,52,48,56,38,59,1,61,2,63,39,62,60,49,58,54,53,50,57,40,55,3,51,4,41,9,65,43,42,44,45,64,6,7,68,66,12,69,26,25,27,28,8,10,11,67,18,17,14,15,21,22,23,19,20,13,24,16,29,32,30,31,5,33,70,71,72,95,92,91,93,94,74,75,96,83,98,76,97,87,86,84,85,88,89,90,73,82,103,77,78,80,79,101,100,99,81,102/E:(92,93)/F:37,36,34,35,47,46,52,48,56,38,59,1,61,2,63,39,62,60,49,58,54,53,50,57,40,55,3,51,4,41,9,65,43,42,44,45,64,6,7,68,66,12,69,26,25,27,28,8,10,11,67,18,17,14,15,21,22,23,19,20,13,24,16,29,32,30,31,5,33,70,71,72,95,92,91,93,94,74,75,96,83,98,76,97,87,86,84,85,88,89,90,82,73,103,77,78,80,79,101,100,99,81,102/rA:224cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38s46;s39;s40;s41;s47;s49;s50;s51;s52;s53s55;s54;s56;s58;s59;s60;s61s62;;;s4;s24;s64s66;s65s67;s6s10;s7s11;s8s68;d5;d6;d7;d8;s25s29;s26s30;s28s31;s27s32;s24s33;s5;s12;s14;s15;s17;s18;s21;s22;s23;s42;s43;s44;s45;s65;s66;s67;s69;s13s30;s20s29;s19s31;s16s33;s32s64;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;s67;s68;s69;s70;s71;s72;s82;s83;s84;s85;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;/rC:10.8851,5.2544,0;9.9478,4.906,0;5.4419,13.0037,0;4.456,13.1706,0;-1.852,1.3271,0;3.2333,.0331,0;-6.6826,4.0188,0;3.7844,10.0063,0;-.8675,.4975,0;.8675,.4975,0;-5.3482,2.9146,0;;-6.3317,2.7333,0;-10.7769,3.2004,0;.405,7.8134,0;-1.8182,4.0831,0;-6.6719,1.7929,0;-10.7798,2.2003,0;1.2711,7.3133,0;-2.467,4.8442,0;-9.9123,3.7029,0;.3992,8.8134,0;-.8337,4.2588,0;.8675,1.5027,0;-6.022,1.026,0;-9.9093,1.6977,0;2.1401,7.8185,0;-2.1278,5.7904,0;-4.6984,2.1477,0;-9.0417,3.2002,0;-.4946,5.205,0;1.2683,9.3185,0;-.8675,1.5027,0;2.8903,-.9063,0;-7.031,4.9562,0;13.9668,2.7043,0;14.3943,15.9794,0;11.6555,4.6169,0;9.1773,5.5435,0;6.0795,13.7741,0;4.5548,9.3687,0;-5.4219,-.6179,0;-11.0369,.3594,0;2.7402,6.1746,0;-3.8533,6.0825,0;13.1964,3.3418,0;13.6239,16.6169,0;12.4259,3.9793,0;8.4069,6.181,0;6.717,14.5445,0;5.3252,8.7312,0;12.8535,17.2545,0;7.6365,6.8186,0;7.3545,15.315,0;6.0957,8.0936,0;12.083,17.892,0;6.8661,7.4561,0;7.9921,16.0854,0;11.3126,18.5295,0;8.6296,16.8558,0;10.5422,19.1671,0;9.2671,17.6262,0;9.9047,18.3966,0;2.5433,10.8593,0;3.3492,2.4534,0;3.8184,12.4002,0;1.4725,3.1448,0;3.1809,11.6298,0;2.4108,2.7991,0;2.5912,.7997,0;-5.6966,3.8519,0;3.9513,10.9922,0;-2.4963,2.0919,0;4.2182,.2057,0;-7.3202,3.2484,0;2.8471,9.6578,0;-5.0319,1.1995,0;-9.0358,2.1951,0;-1.1399,5.9756,0;2.1431,8.8236,0;0,2.0104,0;-2.1921,.3868,0;1.1236,-1.3417,0;-11.3769,4.8443,0;-.5805,7.9832,0;-7.7915,.4479,0;-12.5026,2.5076,0;-8.7886,5.0445,0;-.2057,10.4555,0;.1518,4.089,0;-5.079,-1.5573,0;-11.6812,-.4054,0;3.0831,5.2352,0;-4.8393,6.2493,0;4.2875,2.1077,0;3.048,13.0377,0;1.8182,4.0831,0;2.7566,3.7374,0;-8.0563,3.0304,0;-3.5827,3.4959,0;.1475,5.9717,0;-1.2132,2.441,0;1.9058,10.0889,0;10.9685,5.7474,0;9.8643,4.413,0;5.6161,12.535,0;4.2817,13.6393,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-4.9167,3.1671,0;-.321,-.3833,0;-6.3346,3.2333,0;-11.2694,3.114,0;.2349,7.3432,0;-2.2498,3.8306,0;-7.1056,2.0416,0;-10.9513,1.7307,0;1.5932,6.9309,0;-2.9015,5.0916,0;-10.2344,4.0853,0;-.0928,8.7242,0;-.8322,3.7588,0;1.3597,1.4149,0;-6.4543,.7747,0;-9.5894,1.3134,0;2.6326,7.9048,0;-2.1322,6.2904,0;-4.2632,1.9015,0;-8.8716,3.6704,0;-.0608,4.9563,0;.945,9.6999,0;3.36,-1.0778,0;2.4206,-.7348,0;2.7189,-1.376,0;-7.4997,4.782,0;-6.5623,5.1304,0;-7.2052,5.4249,0;14.2855,3.0895,0;13.648,2.3191,0;14.352,2.3855,0;14.7131,16.3646,0;14.0755,15.5942,0;14.7795,15.6606,0;11.3367,4.2317,0;11.9743,5.0021,0;9.4961,5.9287,0;8.8586,5.1583,0;5.6942,14.0929,0;6.4647,13.4553,0;4.236,8.9835,0;4.8736,9.7539,0;-4.9522,-.4465,0;-5.8916,-.7894,0;-11.4192,.6815,0;-10.6545,.0372,0;2.2705,6.0031,0;3.2099,6.346,0;-3.7698,6.5754,0;-3.9367,5.5895,0;13.5151,3.727,0;12.8776,2.9566,0;13.3051,16.2317,0;13.9427,17.0021,0;12.1072,3.5941,0;12.7447,4.3645,0;8.7257,6.5663,0;8.0882,5.7958,0;6.3318,14.8633,0;7.1022,14.2258,0;5.0065,8.346,0;5.644,9.1164,0;12.5347,16.8692,0;13.1722,17.6397,0;7.9553,7.2038,0;7.3177,6.4334,0;6.9693,15.6337,0;7.7397,14.9962,0;5.7769,7.7084,0;6.4144,8.4789,0;11.7643,17.5068,0;12.4018,18.2772,0;7.1848,7.8413,0;6.5473,7.0709,0;7.6069,16.4041,0;8.3773,15.7666,0;10.9939,18.1443,0;11.6314,18.9147,0;8.2444,17.1746,0;9.0148,16.537,0;10.861,19.5523,0;10.157,19.4858,0;8.8819,17.945,0;9.6523,17.3074,0;10.2899,18.0779,0;9.5195,18.7154,0;2.1581,11.1781,0;2.9286,10.5406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DuplicatesCHEMBL5193411
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193411.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193411.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193411.sdf