CompChem-Database: details for selected entry

DB03426 (3707)

FormulaC51H96O15
MW949.31
InChIKeyLDQFLSUQYHBXSX-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms162
Number_Heavy_Atoms66
Number_Rings2
Number_Bonds163
Rotat_Bonds51
Unbranched_Chain17
Chiral_Centers11
ONatoms15
HB_Donor7
HB_Acceptor9
OpenEye_HB_Donors7
OpenEye_HB_Acceptors13
Lipinski_HB_Donors7
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP11.83
logP7.6051
PSA231.13
MR258.086
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-824.83126
PM7_Total_Energy_ev-11994.15922
PM7_Electronic_Energy_ev-170708.57561
PM7_Dipole_Debye6.25312
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.462
PM7_LUMO_Energy_ev0.811
PM7_COSMO_Area_square_ang915.44
PM7_COSMO_Volue_cubic_ang1297.09
PM7_Electron_Affinity_ev-0.811
PM7_Ionization_Energy_ev10.462
PM7_Energy_Gap_ev11.273
PM7_Global_Hardness_ev5.6365
PM7_Global_Softness_ev0.17741506253880954
PM7_Chemical_Potential_ev-4.8255
PM7_Electronigativity_ev4.8255
PM7_Back_Donation_Energy_ev-1.409125
PM7_Electrophilicity_ev2.0655948061740443
OPENEYE_Name[(2~{S})-2-octadecanoyloxy-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] octadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCC)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O
InChI1/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3
InChI_3D1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1
AuxInfo1/0/N:13,14,19,20,23,24,27,28,31,32,35,36,39,40,43,44,47,48,45,46,41,42,37,38,33,34,29,30,25,26,21,22,15,16,17,49,50,18,51,9,10,1,2,5,6,3,4,7,8,12,11,62,52,53,58,59,56,57,60,61,63,66,65,64,54,55/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;;;s1;s2;s9;s10;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s45;s44s46;;;s49s50;d1;d2;s9s11;s10s12;s3;s4;s5;s6;s7;s8;s17;s1s49;s2s51;s11s18;s12s50;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;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;s56;s57;s58;s59;s60;s61;s62;/rC:-1.3816,9.5128,0;1.4837,9.7538,0;;3.6397,4.3074,0;-.8675,.4975,0;2.7722,3.81,0;.8675,.4975,0;3.6485,5.3074,0;-.8675,1.5027,0;1.9046,4.3177,0;.8675,1.5027,0;2.781,5.8151,0;-14.3741,.1216,0;14.0649,14.9224,0;-2.0168,10.2852,0;2.256,10.389,0;-1.4725,3.1448,0;1.5589,3.3794,0;-13.6017,.7568,0;13.4296,15.6947,0;-2.7891,9.6499,0;3.0284,11.0243,0;-12.8294,1.392,0;12.7944,16.467,0;-3.5615,9.0147,0;3.8007,11.6595,0;-12.0571,2.0273,0;12.1592,17.2394,0;-4.3338,8.3795,0;4.573,12.2947,0;-11.2848,2.6625,0;11.524,18.0117,0;-5.1061,7.7443,0;5.3453,12.9299,0;-10.5124,3.2977,0;10.7517,17.3765,0;-5.8785,7.109,0;6.1177,13.5651,0;-9.7401,3.9329,0;9.9793,16.7413,0;-6.6508,6.4738,0;6.89,14.2004,0;-8.9678,4.5681,0;9.207,16.106,0;-7.4231,5.8386,0;7.6623,14.8356,0;-8.1954,5.2034,0;8.4347,15.4708,0;.2401,8.9044,0;1.5105,7.3598,0;.8753,8.1321,0;-1.7328,8.5765,0;.5474,10.1051,0;0,2.0104,0;1.9046,5.3229,0;1.1236,-1.3417,0;5.3652,4.5994,0;-1.4629,-1.1481,0;3.8917,2.465,0;2.5912,.7997,0;4.2584,6.9477,0;-1.8182,4.0831,0;-.3951,9.6768,0;1.6477,8.7673,0;1.2132,2.441,0;2.1458,6.5875,0;-.321,-.3833,0;3.8084,3.8367,0;-1.36,.5838,0;2.4489,3.4286,0;1.0376,.0273,0;4.1402,5.2167,0;-1.3597,1.4149,0;1.4124,4.4055,0;1.3597,1.4149,0;3.1054,6.1956,0;-14.0565,-.2646,0;-14.6917,.5078,0;-14.7602,-.196,0;14.451,15.24,0;13.6787,14.6048,0;14.3825,14.5362,0;-1.6306,10.6028,0;-2.3344,10.6713,0;1.9384,10.7752,0;2.5736,10.0029,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;-13.9194,1.143,0;-13.2841,.3706,0;13.0435,15.3771,0;13.8158,16.0123,0;-2.4715,9.2638,0;-3.1068,10.0361,0;2.7107,11.4104,0;3.346,10.6381,0;-13.147,1.7782,0;-12.5118,1.0059,0;12.4083,16.1494,0;13.1806,16.7846,0;-3.2439,8.6285,0;-3.8791,9.4009,0;3.4831,12.0456,0;4.1183,11.2733,0;-12.3747,2.4134,0;-11.7395,1.6411,0;11.773,16.9218,0;12.5454,17.557,0;-4.0162,7.9933,0;-4.6514,8.7656,0;4.2554,12.6809,0;4.8906,11.9085,0;-11.6024,3.0486,0;-10.9671,2.2763,0;11.2064,18.3979,0;11.9101,18.3293,0;-4.7885,7.3581,0;-5.4237,8.1304,0;5.0277,13.3161,0;5.663,12.5438,0;-10.83,3.6839,0;-10.1948,2.9115,0;11.0693,16.9903,0;10.434,17.7626,0;-5.5608,6.7229,0;-6.1961,7.4952,0;5.8001,13.9513,0;6.4353,13.179,0;-10.0577,4.3191,0;-9.4225,3.5468,0;10.2969,16.3551,0;9.6617,17.1274,0;-6.3332,6.0877,0;-6.9684,6.86,0;6.5724,14.5865,0;7.2076,13.8142,0;-9.2854,4.9543,0;-8.6502,4.182,0;9.5246,15.7199,0;8.8894,16.4922,0;-7.1055,5.4524,0;-7.7407,6.2248,0;7.3447,15.2218,0;7.9799,14.4494,0;-8.5131,5.5895,0;-7.8778,4.8172,0;8.7523,15.0846,0;8.1171,15.857,0;-.1461,8.5868,0;.6263,9.2221,0;1.8967,7.6774,0;1.1244,7.0422,0;.4892,7.8145,0;.9521,-1.8113,0;5.684,4.2142,0;-1.9551,-1.2359,0;3.7189,1.9958,0;2.9122,.4164,0;4.7513,7.0312,0;-2.311,4.168,0;
DuplicatesDB03426
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03426.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03426.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03426.sdf