CompChem-Database: details for selected entry

ChEBI187536_s0_p0 (101953)

FormulaC48H77O13P
MW893.1
InChIKeyAKHVXMKUPMSJRA-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds139
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
XLogP7.27
logP8.663
PSA219.32
MR247.318
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-638.44755
PM7_Total_Energy_ev-10951.63586
PM7_Electronic_Energy_ev-164601.41528
PM7_Dipole_Debye4.99128
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.117
PM7_LUMO_Energy_ev-0.774
PM7_COSMO_Area_square_ang679.35
PM7_COSMO_Volue_cubic_ang1214.12
PM7_Electron_Affinity_ev0.774
PM7_Ionization_Energy_ev9.117
PM7_Energy_Gap_ev8.343
PM7_Global_Hardness_ev4.1715
PM7_Global_Softness_ev0.239721922569819
PM7_Chemical_Potential_ev-4.9455
PM7_Electronigativity_ev4.9455
PM7_Back_Donation_Energy_ev-1.042875
PM7_Electrophilicity_ev2.9315558252427185
OPENEYE_Name[(1~{R})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]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)CCCCCCCC=CCC=CCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCC/C=CC/C=CCCCCCCCC(=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/C48H77O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25,27,31,33,40,43-48,51-55H,3-4,6,8-9,14-15,20,23-24,26,28-30,32,34-39H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C48H77O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25,27,31,33,40,43-48,51-55H,3-4,6,8-9,14-15,20,23-24,26,28-30,32,34-39H2,1-2H3,(H,56,57)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-/t40-,43-,44-,45+,46+,47-,48-/m1/s1
AuxInfo1/1/N:25,26,33,39,13,40,9,35,30,15,7,11,5,32,28,12,3,16,1,27,2,4,29,36,6,41,8,43,31,45,10,44,14,42,34,37,38,46,47,48,17,18,19,20,21,22,23,24,49,50,52,53,54,55,56,51,57,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)(56,57)/F:25,26,33,39,13,40,9,35,30,15,7,11,5,32,28,12,3,16,1,27,2,4,29,36,6,41,8,43,31,45,10,44,14,42,34,37,38,46,47,48,17,18,19,20,21,22,23,24,49,50,52,53,54,55,56,57,51,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;s19;s19;s20;s21;s22s23;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s25;s14;s15;s16;s17;s18s34;s26;s35s39;s36;s37;s41;s42;s43s44;;;s46s47;d17;d18;;s19;s20;s21;s22;s23;;s17s46;s18s48;s24;s47;d51s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;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;s52;s53;s54;s55;s56;s57;/rC:7.0499,-2.8378,0;5.6408,-2.7173,0;7.9903,-3.178,0;5.981,-1.7769,0;8.3414,-5.1469,0;4.6924,-.2474,0;9.2818,-5.4871,0;5.0326,.693,0;9.633,-7.456,0;3.744,2.2225,0;10.4647,14.4222,0;8.9351,13.1336,0;10.5733,-7.7962,0;4.0842,3.1629,0;11.405,14.0821,0;7.9947,13.4738,0;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;12.1074,10.1442,0;6.2851,-3.4821,0;8.1658,-4.1624,0;5.3367,-1.0122,0;9.4574,-6.4715,0;4.3883,1.4578,0;9.6999,13.7779,0;10.7489,-8.7806,0;3.4399,3.9277,0;11.5806,13.0976,0;7.23,12.8295,0;2.6413,8.9638,0;2.7956,4.6924,0;11.9318,11.1287,0;11.7562,12.1131,0;6.4652,12.1852,0;3.4061,9.6081,0;5.7004,11.5409,0;4.1708,10.2524,0;4.9356,10.8966,0;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;7.959,-5.469,0;4.2002,-.3352,0;9.6642,-5.1649,0;5.5248,.7808,0;9.2506,-7.7781,0;3.2518,2.1347,0;10.3769,14.9145,0;9.0229,12.6414,0;10.9557,-7.474,0;4.5764,3.2507,0;11.7874,14.4042,0;7.9069,13.9661,0;-.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;11.6151,10.0564,0;12.5996,10.232,0;12.1951,9.652,0;5.9027,-3.8042,0;6.6073,-3.8645,0;7.6736,-4.2502,0;8.6581,-4.0746,0;4.9543,-1.3343,0;5.7191,-.69,0;8.9652,-6.5593,0;9.9496,-6.3837,0;4.0059,1.1356,0;4.7707,1.7799,0;10.022,13.3956,0;9.3777,14.1603,0;10.2567,-8.8684,0;11.2412,-8.6928,0;3.0575,3.6055,0;3.8223,4.2498,0;11.0884,13.0098,0;12.0728,13.1854,0;7.5521,12.4471,0;6.9078,13.2119,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;12.424,11.2165,0;11.4395,11.0409,0;11.264,12.0253,0;12.2484,12.2009,0;6.7873,11.8028,0;6.143,12.5676,0;3.0839,9.9904,0;3.7282,9.2257,0;6.0225,11.1585,0;5.3782,11.9233,0;3.8487,10.6347,0;4.493,9.87,0;5.2578,10.5143,0;4.6135,11.279,0;.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;
DuplicatesChEBI187536_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187536_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187536_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187536_s0_p0.sdf