CompChem-Database: details for selected entry

ChEBI185231_s0 (99885)

FormulaC47H83O12P
MW871.14
InChIKeyFEEOEIJSGFAZCE-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds143
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP9.8
logP9.7659
PSA202.25
MR243.733
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-650.4448
PM7_Total_Energy_ev-10616.20164
PM7_Electronic_Energy_ev-149060.0789
PM7_Dipole_Debye5.61387
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.269
PM7_LUMO_Energy_ev-0.373
PM7_COSMO_Area_square_ang782.58
PM7_COSMO_Volue_cubic_ang1213
PM7_Electron_Affinity_ev0.373
PM7_Ionization_Energy_ev9.269
PM7_Energy_Gap_ev8.896
PM7_Global_Hardness_ev4.448
PM7_Global_Softness_ev0.22482014388489208
PM7_Chemical_Potential_ev-4.821
PM7_Electronigativity_ev4.821
PM7_Back_Donation_Energy_ev-1.112
PM7_Electrophilicity_ev2.6126395008992804
OPENEYE_Name[(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCC/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/C47H83O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h11,13,17,19,21-22,24,26,35,37,40,42-47,49-53H,3-10,12,14-16,18,20,23,25,27-34,36,38-39H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C47H83O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h11,13,17,19,21-22,24,26,35,37,40,42-47,49-53H,3-10,12,14-16,18,20,23,25,27-34,36,38-39H2,1-2H3,(H,54,55)/b13-11-,19-17-,22-21-,26-24-,37-35-/t40-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:18,19,27,28,33,34,29,37,23,39,7,41,5,43,21,44,3,42,1,20,2,4,22,6,40,8,38,24,36,30,31,35,25,32,9,26,10,45,46,47,11,12,13,14,15,16,17,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(43,44)(45,46)(50,51)(52,53)(54,55)/F:18,19,27,28,33,34,29,37,23,39,7,41,5,43,21,44,3,42,1,20,2,4,22,6,40,8,38,24,36,30,31,35,25,32,9,26,10,45,46,47,11,12,13,14,15,16,17,48,50,51,52,53,54,55,49,56,59,57,58,60/E:(43,44)(45,46)(50,51)(52,53)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42s43;;;s45s46;d11;;s12;s13;s14;s15;s16;;s10s45;s11s47;s17;s46;d49s55s58s59;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;s50;s51;s52;s53;s54;s55;/rC:8.0344,-2.6622,0;6.6253,-2.5417,0;8.9747,-3.0024,0;6.9655,-1.6014,0;9.3259,-4.9713,0;5.6769,-.0718,0;10.2663,-5.3115,0;6.017,.8686,0;2.6413,8.9638,0;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;11.1442,-10.2338,0;15.8064,4.2014,0;7.2696,-3.3065,0;9.1503,-3.9868,0;6.3212,-.8366,0;10.4418,-6.2959,0;5.3728,1.6333,0;3.5816,8.6236,0;2.7956,4.6924,0;10.9686,-9.2493,0;14.866,4.5415,0;10.6174,-7.2804,0;4.7285,2.3981,0;4.522,8.2834,0;3.4399,3.9277,0;10.793,-8.2649,0;13.9256,4.8817,0;4.0842,3.1629,0;5.4624,7.9433,0;12.9853,5.2219,0;6.4027,7.6031,0;12.0449,5.5621,0;7.3431,7.2629,0;11.1046,5.9022,0;8.2835,6.9227,0;10.1642,6.2424,0;9.2238,6.5826,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;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;7.9466,-2.17,0;6.1331,-2.6295,0;9.3571,-2.6802,0;7.4577,-1.5136,0;8.9435,-5.2935,0;5.1846,-.1596,0;10.6487,-4.9893,0;6.5093,.9564,0;2.5535,9.456,0;1.4063,8.4896,0;-.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;10.652,-10.3216,0;11.6364,-10.146,0;11.232,-10.726,0;15.6363,3.7312,0;15.9765,4.6716,0;16.2766,4.0313,0;6.8872,-3.6287,0;7.5917,-3.6889,0;8.6581,-4.0746,0;9.6425,-3.8991,0;5.9388,-1.1587,0;6.7036,-.5144,0;9.9496,-6.3837,0;10.9341,-6.2082,0;4.9904,1.3112,0;5.7551,1.9555,0;3.4116,8.1534,0;3.7517,9.0938,0;3.178,5.0146,0;2.4132,4.3703,0;11.4608,-9.1615,0;10.4764,-9.3371,0;15.0361,5.0117,0;14.6959,4.0714,0;10.1252,-7.3682,0;11.1097,-7.1926,0;4.3461,2.076,0;5.1108,2.7203,0;4.3519,7.8132,0;4.6921,8.7536,0;3.8223,4.2498,0;3.0575,3.6055,0;11.2853,-8.1771,0;10.3008,-8.3527,0;14.0957,5.3519,0;13.7556,4.4115,0;3.7018,2.8407,0;4.4666,3.485,0;5.2923,7.4731,0;5.6325,8.4134,0;13.1554,5.6921,0;12.8152,4.7517,0;6.2326,7.1329,0;6.5728,8.0733,0;12.215,6.0322,0;11.8748,5.0919,0;7.173,6.7927,0;7.5132,7.7331,0;11.2746,6.3724,0;10.9345,5.432,0;8.1134,6.4526,0;8.4535,7.3929,0;10.3343,6.7126,0;9.9941,5.7722,0;9.0537,6.1124,0;9.3939,7.0528,0;.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;
DuplicatesChEBI185231_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185231_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185231_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185231_s0.sdf