CompChem-Database: details for selected entry

ChEBI184732_s0 (99433)

FormulaC51H77O13P
MW929.14
InChIKeyVVQLMUWRVMNTQP-GGCBXABMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms65
Number_Rings1
Number_Bonds142
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP6.79
logP9.1613
PSA219.32
MR260.317
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-580.72138
PM7_Total_Energy_ev-11318.42131
PM7_Electronic_Energy_ev-169670.68544
PM7_Dipole_Debye7.12725
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.196
PM7_LUMO_Energy_ev-0.584
PM7_COSMO_Area_square_ang722.57
PM7_COSMO_Volue_cubic_ang1274.17
PM7_Electron_Affinity_ev0.584
PM7_Ionization_Energy_ev9.196
PM7_Energy_Gap_ev8.612
PM7_Global_Hardness_ev4.306
PM7_Global_Softness_ev0.2322340919647004
PM7_Chemical_Potential_ev-4.89
PM7_Electronigativity_ev4.89
PM7_Back_Donation_Energy_ev-1.0765
PM7_Electrophilicity_ev2.7766024152345565
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C51H77O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46-51,54-58H,3-4,9-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3,(H,59,60)/f/h59H
InChI_3D1S/C51H77O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46-51,54-58H,3-4,9-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3,(H,59,60)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-,46-,47-,48+,49+,50-,51-/m1/s1
AuxInfo1/1/N:31,32,42,43,19,20,15,16,38,39,11,12,7,8,34,35,3,5,1,6,33,2,37,4,10,36,14,9,41,13,18,40,22,17,45,21,48,44,46,47,49,50,51,23,24,25,26,27,28,29,30,52,53,55,56,57,58,59,54,60,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)(59,60)/F:31,32,42,43,19,20,15,16,38,39,11,12,7,8,34,35,3,5,1,6,33,2,37,4,10,36,14,9,41,13,18,40,22,17,45,21,48,44,46,47,49,50,51,23,24,25,26,27,28,29,30,52,53,55,56,57,58,59,60,54,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;w15;w16;w17;w18;;;;s25;s25;s26;s27;s28s29;;;s1s2;s3s7;s5s8;s4s9;s6s10;s11s15;s12s16;s13s17;s14s18;s19s31;s20s32;s21;s22;s23;s24s44;s45s46;;;s49s50;d23;d24;;s25;s26;s27;s28;s29;;s23s49;s24s51;s30;s50;d54s60s63s64;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;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;s55;s56;s57;s58;s59;s60;/rC:7.0499,-2.8378,0;5.6408,-2.7173,0;7.9903,-3.178,0;5.981,-1.7769,0;10.8158,12.4533,0;9.8755,12.7935,0;8.3414,-5.1469,0;11.167,10.4844,0;4.6924,-.2474,0;8.3459,11.5049,0;9.2818,-5.4871,0;12.1074,10.1442,0;5.0326,.693,0;7.4055,11.8451,0;9.633,-7.456,0;12.4585,8.1753,0;3.744,2.2225,0;5.876,10.5565,0;10.5733,-7.7962,0;13.3989,7.8351,0;4.0842,3.1629,0;4.9356,10.8966,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;10.9245,-9.7651,0;13.7501,5.8662,0;6.2851,-3.4821,0;8.1658,-4.1624,0;10.9914,11.4688,0;5.3367,-1.0122,0;9.1107,12.1492,0;9.4574,-6.4715,0;12.2829,9.1597,0;4.3883,1.4578,0;6.6408,11.2008,0;10.7489,-8.7806,0;13.5745,6.8506,0;3.4399,3.9277,0;4.1708,10.2524,0;2.6413,8.9638,0;2.7956,4.6924,0;3.4061,9.6081,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;6.9621,-2.3456,0;5.1486,-2.8051,0;8.3727,-2.8558,0;6.4732,-1.6892,0;11.1982,12.7755,0;9.7877,13.2857,0;7.959,-5.469,0;10.7846,10.1622,0;4.2002,-.3352,0;8.4337,11.0127,0;9.6642,-5.1649,0;12.4897,10.4664,0;5.5248,.7808,0;7.3177,12.3373,0;9.2506,-7.7781,0;12.0761,7.8531,0;3.2518,2.1347,0;5.9638,10.0642,0;10.9557,-7.474,0;13.7813,8.1573,0;4.5764,3.2507,0;4.8478,11.3889,0;-.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;10.4323,-9.8529,0;11.4167,-9.6773,0;11.0123,-10.2573,0;13.2578,5.7784,0;14.2423,5.954,0;13.8379,5.3739,0;5.9027,-3.8042,0;6.6073,-3.8645,0;7.6736,-4.2502,0;8.6581,-4.0746,0;10.4992,11.3811,0;11.4836,11.5566,0;4.9543,-1.3343,0;5.7191,-.69,0;9.4328,11.7668,0;8.7885,12.5316,0;8.9652,-6.5593,0;9.9496,-6.3837,0;11.7907,9.072,0;12.7752,9.2475,0;4.0059,1.1356,0;4.7707,1.7799,0;6.9629,10.8184,0;6.3186,11.5832,0;10.2567,-8.8684,0;11.2412,-8.6928,0;13.0822,6.7629,0;14.0667,6.9384,0;3.0575,3.6055,0;3.8223,4.2498,0;4.493,9.87,0;3.8487,10.6347,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;3.7282,9.2257,0;3.0839,9.9904,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI184732_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184732_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184732_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184732_s0.sdf