CompChem-Database: details for selected entry

ChEBI185960_s0 (100534)

FormulaC51H91O12P
MW927.25
InChIKeyHOJJMQHFIWWEIZ-VOTGCYKTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms64
Number_Rings1
Number_Bonds155
Rotat_Bonds49
Unbranched_Chain22
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP11.78
logP11.3263
PSA202.25
MR262.961
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-680.53354
PM7_Total_Energy_ev-11216.15153
PM7_Electronic_Energy_ev-171955.84914
PM7_Dipole_Debye5.93602
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.272
PM7_LUMO_Energy_ev-0.389
PM7_COSMO_Area_square_ang819.92
PM7_COSMO_Volue_cubic_ang1294.29
PM7_Electron_Affinity_ev0.389
PM7_Ionization_Energy_ev9.272
PM7_Energy_Gap_ev8.883
PM7_Global_Hardness_ev4.4415
PM7_Global_Softness_ev0.2251491613193741
PM7_Chemical_Potential_ev-4.8305
PM7_Electronigativity_ev4.8305
PM7_Back_Donation_Energy_ev-1.110375
PM7_Electrophilicity_ev2.6267848981200044
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-icos-1-enoxy]ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C51H91O12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(52)62-44(43-61-64(58,59)63-51-49(56)47(54)46(53)48(55)50(51)57)42-60-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,39,41,44,46-51,53-57H,3-10,12,14-16,18,20-22,25-27,29,31-38,40,42-43H2,1-2H3,(H,58,59)/f/h58H
InChI_3D1S/C51H91O12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(52)62-44(43-61-64(58,59)63-51-49(56)47(54)46(53)48(55)50(51)57)42-60-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,39,41,44,46-51,53-57H,3-10,12,14-16,18,20-22,25-27,29,31-38,40,42-43H2,1-2H3,(H,58,59)/b13-11-,19-17-,24-23-,30-28-,41-39-/t44-,46-,47-,48+,49+,50-,51-/m1/s1
AuxInfo1/1/N:18,19,27,28,33,34,29,37,23,39,7,41,5,43,21,45,3,47,1,48,20,46,2,4,44,22,42,6,40,8,38,24,36,30,31,35,25,32,9,26,10,49,50,51,11,12,13,14,15,16,17,52,54,55,56,57,58,53,59,60,63,61,62,64/E:(47,48)(49,50)(54,55)(56,57)(58,59)/F:18,19,27,28,33,34,29,37,23,39,7,41,5,43,21,45,3,47,1,48,20,46,2,4,44,22,42,6,40,8,38,24,36,30,31,35,25,32,9,26,10,49,50,51,11,12,13,14,15,16,17,52,54,55,56,57,58,59,53,60,63,61,62,64/E:(47,48)(49,50)(54,55)(56,57)/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;s12;s12;s13;s14;s15s16;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s18;s19;s23;s24;s25;s26;s27s29;s28;s30s32;s31;s34;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46s47;;;s49s50;d11;;s12;s13;s14;s15;s16;;s10s49;s11s51;s17;s50;d53s59s62s63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;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;s54;s55;s56;s57;s58;s59;/rC:-6.9577,.7488,0;-5.4282,2.0374,0;-6.7821,-.2357,0;-5.6038,3.0218,0;-4.9014,-.916,0;-4.0742,4.3104,0;-4.7258,-1.9005,0;-4.2498,5.2949,0;3.7572,7.6391,0;2.9925,6.9948,0;.2184,7.7516,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.024,-3.6014,0;20.6838,1.5161,0;-6.1929,1.3931,0;-5.8418,-.5759,0;-4.839,3.6661,0;-3.7855,-2.2407,0;-3.485,5.9392,0;4.6976,7.299,0;-.4259,8.5163,0;-.9644,-3.2612,0;19.7434,1.8562,0;-2.8451,-2.5808,0;-2.7202,6.5835,0;5.638,6.9588,0;-1.1907,7.872,0;-1.9047,-2.921,0;18.803,2.1964,0;-1.9554,7.2278,0;6.5783,6.6186,0;17.8627,2.5366,0;7.5187,6.2784,0;16.9223,2.8767,0;8.459,5.9383,0;15.982,3.2169,0;9.3994,5.5981,0;15.0416,3.5571,0;10.3398,5.2579,0;14.1012,3.8973,0;11.2801,4.9178,0;13.1609,4.2374,0;12.2205,4.5776,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;1.2029,7.9271,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;2.0521,7.335,0;-.1218,6.8112,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;-7.4279,.9189,0;-4.958,1.8673,0;-7.1645,-.5578,0;-6.0739,3.1919,0;-4.519,-.5939,0;-3.604,4.1403,0;-5.1082,-2.2226,0;-4.72,5.465,0;3.6694,8.1314,0;3.0802,6.5026,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.1461,-3.1312,0;-.1941,-4.0715,0;.4462,-3.7714,0;20.5137,1.0459,0;20.8539,1.9862,0;21.154,1.346,0;-5.8708,1.0107,0;-6.5151,1.7755,0;-5.6717,-.1057,0;-6.0119,-1.046,0;-4.5168,3.2837,0;-5.1611,4.0485,0;-3.6154,-1.7705,0;-3.9556,-2.7109,0;-3.1629,5.5568,0;-3.8071,6.3216,0;4.5275,6.8288,0;4.8677,7.7691,0;-.748,8.8987,0;-.0435,8.8385,0;-1.1345,-3.7314,0;-.7943,-2.791,0;19.9135,2.3264,0;19.5733,1.386,0;-2.675,-2.1107,0;-3.0152,-3.051,0;-2.3981,6.2011,0;-3.0424,6.9659,0;5.4679,6.4886,0;5.808,7.429,0;-1.5128,8.2544,0;-.8685,7.4897,0;-2.0748,-3.3912,0;-1.7347,-2.4508,0;18.9731,2.6666,0;18.633,1.7262,0;-1.6333,6.8454,0;-2.2776,7.6101,0;6.4082,6.1484,0;6.7484,7.0888,0;18.0328,3.0068,0;17.6926,2.0664,0;7.3486,5.8083,0;7.6888,6.7486,0;17.0924,3.3469,0;16.7522,2.4066,0;8.289,5.4681,0;8.6291,6.4085,0;16.152,3.6871,0;15.8119,2.7467,0;9.2293,5.1279,0;9.5695,6.0683,0;15.2117,4.0273,0;14.8715,3.0869,0;10.1697,4.7878,0;10.5099,5.7281,0;14.2713,4.3674,0;13.9311,3.4271,0;11.1101,4.4476,0;11.4502,5.3879,0;13.331,4.7076,0;12.9908,3.7672,0;12.0504,4.1074,0;12.3906,5.0478,0;1.6095,6.3083,0;.9652,7.0731,0;.0799,5.0197,0;-.5644,5.7845,0;.8447,5.664,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4488,2.977,0;
DuplicatesChEBI185960_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185960_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185960_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185960_s0.sdf