CompChem-Database: details for selected entry

ChEBI186547_s0 (101066)

FormulaC51H87O13P
MW939.21
InChIKeyUWOWHIVUDUQASQ-GGCBXABMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms65
Number_Rings1
Number_Bonds152
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP10.06
logP10.2813
PSA219.32
MR262.687
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-695.39198
PM7_Total_Energy_ev-11457.28615
PM7_Electronic_Energy_ev-157483.09807
PM7_Dipole_Debye4.71374
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.147
PM7_LUMO_Energy_ev-0.699
PM7_COSMO_Area_square_ang890.43
PM7_COSMO_Volue_cubic_ang1285.8
PM7_Electron_Affinity_ev0.699
PM7_Ionization_Energy_ev9.147
PM7_Energy_Gap_ev8.448
PM7_Global_Hardness_ev4.224
PM7_Global_Softness_ev0.23674242424242425
PM7_Chemical_Potential_ev-4.923
PM7_Electronigativity_ev4.923
PM7_Back_Donation_Energy_ev-1.056
PM7_Electrophilicity_ev2.8688362926136364
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,43,46-51,54-58H,3-10,15-16,21,23,25-26,28,30-42H2,1-2H3,(H,59,60)/f/h59H
InChI_3D1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,43,46-51,54-58H,3-10,15-16,21,23,25-26,28,30-42H2,1-2H3,(H,59,60)/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-/t43-,46-,47-,48+,49+,50-,51-/m1/s1
AuxInfo1/1/N:21,22,33,34,41,42,35,37,27,29,9,11,5,7,24,26,3,8,1,12,23,2,30,4,25,38,6,44,10,46,28,48,36,47,43,45,39,40,31,32,49,50,51,13,14,15,16,17,18,19,20,52,53,55,56,57,58,59,54,60,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)(59,60)/F:21,22,33,34,41,42,35,37,27,29,9,11,5,7,24,26,3,8,1,12,23,2,30,4,25,38,6,44,10,46,28,48,36,47,43,45,39,40,31,32,49,50,51,13,14,15,16,17,18,19,20,52,53,55,56,57,58,59,60,54,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;s15;s15;s16;s17;s18s19;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s21;s22;s27;s28;s29;s30;s31;s32;s33s35;s34s37;s36s39;s38;s40;s44;s45;s46s47;;;s49s50;d13;d14;;s15;s16;s17;s18;s19;;s13s49;s14s51;s20;s50;d54s60s63s64;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;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;s55;s56;s57;s58;s59;s60;/rC:11.405,14.0821,0;9.8755,12.7935,0;12.3454,13.7419,0;8.9351,13.1336,0;13.8749,15.0305,0;7.4055,11.8451,0;6.2851,-3.4821,0;8.254,-3.1309,0;14.8153,14.6903,0;6.4652,12.1852,0;5.945,-4.4225,0;8.5942,-2.1906,0;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;18.6392,17.9118,0;1.0226,-5.3004,0;10.6402,13.4378,0;13.1102,14.3862,0;8.1703,12.4894,0;7.2696,-3.3065,0;15.5801,15.3346,0;5.7004,11.5409,0;4.9605,-4.598,0;7.9499,-1.4258,0;2.6413,8.9638,0;2.7956,4.6924,0;17.8744,17.2675,0;2.0071,-5.1248,0;16.3449,15.9789,0;4.9356,10.8966,0;3.976,-4.7736,0;7.3056,-.661,0;3.4061,9.6081,0;3.4399,3.9277,0;17.1096,16.6232,0;2.9916,-4.9492,0;4.1708,10.2524,0;6.6613,.1038,0;4.0842,3.1629,0;6.017,.8686,0;4.7285,2.3981,0;5.3728,1.6333,0;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;11.3172,14.5743,0;9.9632,12.3012,0;12.4332,13.2497,0;8.8473,13.6259,0;13.7871,15.5227,0;7.4933,11.3528,0;5.963,-3.0997,0;8.5762,-3.5133,0;14.9031,14.1981,0;6.3774,12.6775,0;6.2671,-4.8048,0;9.0865,-2.1028,0;-.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;18.317,18.2942,0;18.9613,17.5294,0;19.0216,18.2339,0;1.1104,-5.7926,0;.9348,-4.8081,0;.5304,-5.3882,0;10.9624,13.0554,0;10.3181,13.8202,0;12.788,14.7686,0;13.4323,14.0038,0;8.4925,12.107,0;7.8482,12.8717,0;7.3574,-3.7987,0;7.1818,-2.8143,0;15.2579,15.717,0;15.9022,14.9522,0;6.0225,11.1585,0;5.3782,11.9233,0;4.8727,-4.1058,0;5.0483,-5.0903,0;7.5675,-1.7479,0;8.3323,-1.1036,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;18.1966,16.8851,0;17.5523,17.6499,0;1.9193,-4.6326,0;2.0949,-5.617,0;16.0227,16.3613,0;16.667,15.5965,0;5.2578,10.5143,0;4.6135,11.279,0;4.0638,-5.2659,0;3.8882,-4.2814,0;6.9232,-.9831,0;7.688,-.3389,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;17.4318,16.2408,0;16.7875,17.0056,0;2.9038,-4.457,0;3.0794,-5.4414,0;4.493,9.87,0;3.8487,10.6347,0;6.279,-.2184,0;7.0437,.4259,0;4.4666,3.485,0;3.7018,2.8407,0;5.6347,.5464,0;6.3994,1.1907,0;5.1108,2.7203,0;4.3461,2.076,0;4.9904,1.3112,0;5.7551,1.9555,0;.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;
DuplicatesChEBI186547_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186547_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186547_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186547_s0.sdf