CompChem-Database: details for selected entry

DB16948 (13233)

FormulaC73H131N3O31
MW1546.84
InChIKeyQPJBWNIQKHGLAU-WXZVTAGKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms238
Number_Heavy_Atoms107
Number_Rings5
Number_Bonds242
Rotat_Bonds72
Unbranched_Chain17
Chiral_Centers28
ONatoms34
HB_Donor20
HB_Acceptor21
OpenEye_HB_Donors20
OpenEye_HB_Acceptors30
Lipinski_HB_Donors20
Lipinski_HB_Acceptors34
Lipinski_Violations3
XLogP30
XLogP2.98
logP0.1303
PSA540.58
MR382.235
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1485.52286
PM7_Total_Energy_ev-20450.72242
PM7_Electronic_Energy_ev-399644.811
PM7_Dipole_Debye14.20895
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.271
PM7_LUMO_Energy_ev-0.142
PM7_COSMO_Area_square_ang1187
PM7_COSMO_Volue_cubic_ang1973.53
PM7_Electron_Affinity_ev0.142
PM7_Ionization_Energy_ev9.271
PM7_Energy_Gap_ev9.129
PM7_Global_Hardness_ev4.5645
PM7_Global_Softness_ev0.21908204622631175
PM7_Chemical_Potential_ev-4.7065
PM7_Electronigativity_ev4.7065
PM7_Back_Donation_Energy_ev-1.141125
PM7_Electrophilicity_ev2.4264587851900536
OPENEYE_Name(2~{S},4~{S},5~{R},6~{R})-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)octadec-4-enoxy]tetrahydropyran-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1~{R},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)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCC/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/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/f/h74-76,96H
InChI_3D1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1
AuxInfo1/1/N:35,34,32,33,43,42,47,46,51,50,55,54,59,58,63,62,65,60,67,66,56,64,52,61,48,57,44,53,36,49,1,45,2,37,7,69,39,38,40,41,68,4,5,72,70,10,73,24,23,25,26,6,8,9,71,16,15,12,13,19,20,21,17,18,11,22,14,27,30,28,29,3,31,74,75,76,99,96,95,97,98,78,79,100,87,102,80,101,91,90,88,89,92,93,94,77,86,107,81,82,84,83,105,104,103,85,106/E:(96,97)/F:35,34,32,33,43,42,47,46,51,50,55,54,59,58,63,62,65,60,67,66,56,64,52,61,48,57,44,53,36,49,1,45,2,37,7,69,39,38,40,41,68,4,5,72,70,10,73,24,23,25,26,6,8,9,71,16,15,12,13,19,20,21,17,18,11,22,14,27,30,28,29,3,31,74,75,76,99,96,95,97,98,78,79,100,87,102,80,101,91,90,88,89,92,93,94,86,77,107,81,82,84,83,105,104,103,85,106/rA:238cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s58s60;s59;s61;s63;s64;s65s66;;;s2;s22;s68s70;s69s71;s4s8;s5s9;s6s72;d3;d4;d5;d6;s23s27;s24s28;s26s29;s25s30;s22s31;s3;s10;s12;s13;s15;s16;s19;s20;s21;s38;s39;s40;s41;s69;s70;s71;s73;s11s28;s18s27;s17s29;s14s31;s30s68;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;s71;s72;s73;s74;s75;s76;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s101;s102;/rC:6.3664,13.6943,0;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;14.7714,23.6118,0;-9.2625,22.5274,0;7.013,14.4572,0;2.9437,12.1828,0;-5.6812,.0858,0;-11.2961,1.0631,0;1.3535,9.9613,0;-2.4026,8.2441,0;14.1249,22.8489,0;-8.4996,21.8809,0;7.6595,15.2201,0;2.1808,12.8294,0;13.4783,22.086,0;-7.7367,21.2343,0;8.3061,15.983,0;1.4179,13.4759,0;12.8318,21.3232,0;-6.9738,20.5878,0;8.9526,16.7458,0;.655,14.1224,0;12.1853,20.5603,0;-6.211,19.9413,0;9.5991,17.5087,0;-.1079,14.769,0;11.5387,19.7974,0;-5.4481,19.2947,0;10.2457,18.2716,0;-.8708,15.4155,0;10.8922,19.0345,0;-4.6852,18.6482,0;-1.6336,16.062,0;-3.9223,18.0016,0;-2.3965,16.7086,0;-3.1594,17.3551,0;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;5.8745,13.7835,0;7.1958,12.6637,0;-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;14.39,23.9351,0;15.1528,23.2885,0;15.0947,23.9932,0;-8.9392,22.9088,0;-9.5858,22.146,0;-9.6439,22.8507,0;7.3944,14.1339,0;6.6315,14.7805,0;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;14.5063,22.5257,0;13.7434,23.1722,0;-8.8229,21.4994,0;-8.1763,22.2623,0;8.041,14.8968,0;7.2781,15.5433,0;1.8575,12.4479,0;2.504,13.2108,0;13.8598,21.7628,0;13.0969,22.4093,0;-8.06,20.8529,0;-7.4135,21.6158,0;8.6875,15.6597,0;7.9246,16.3062,0;1.0946,13.0945,0;1.7412,13.8574,0;13.2132,20.9999,0;12.4504,21.6464,0;-7.2971,20.2063,0;-6.6506,20.9692,0;8.5711,17.0691,0;9.334,16.4226,0;.3317,13.741,0;.9783,14.5039,0;12.5667,20.237,0;11.8038,20.8835,0;-6.5342,19.5598,0;-5.8877,20.3227,0;9.2177,17.832,0;9.9806,17.1855,0;-.4311,14.3875,0;.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DuplicatesDB16948
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16948.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16948.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16948.sdf