CompChem-Database: details for selected entry

ChEBI186099_s0 (100660)

FormulaC48H83O13P
MW899.15
InChIKeyKEBGRXYCJWBYQY-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds145
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.24
logP9.335
PSA219.32
MR248.74
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-708.89595
PM7_Total_Energy_ev-11035.14967
PM7_Electronic_Energy_ev-156864.17852
PM7_Dipole_Debye8.74997
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.705
PM7_LUMO_Energy_ev-0.515
PM7_COSMO_Area_square_ang805.03
PM7_COSMO_Volue_cubic_ang1201.47
PM7_Electron_Affinity_ev0.515
PM7_Ionization_Energy_ev9.705
PM7_Energy_Gap_ev9.19
PM7_Global_Hardness_ev4.595
PM7_Global_Softness_ev0.2176278563656148
PM7_Chemical_Potential_ev-5.11
PM7_Electronigativity_ev5.11
PM7_Back_Donation_Energy_ev-1.14875
PM7_Electrophilicity_ev2.841360174102285
OPENEYE_Name[(2~{R})-2-[(~{Z})-heptadec-9-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]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)CCCCCCCC=CCCCCCCC
Canonical_SMILESCCCCCCC/C=CCCCCCCCC(=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/C48H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,25-26,40,43-48,51-55H,3-10,12,14-15,20,23-24,27-39H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C48H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,25-26,40,43-48,51-55H,3-10,12,14-15,20,23-24,27-39H2,1-2H3,(H,56,57)/b13-11-,18-16-,19-17-,22-21-,26-25-/t40-,43-,44-,45+,46+,47-,48-/m1/s1
AuxInfo1/1/N:19,20,30,31,38,39,32,44,24,41,7,34,5,26,22,9,3,10,1,21,2,4,23,27,6,8,35,25,42,33,45,40,43,36,37,28,29,46,47,48,11,12,13,14,15,16,17,18,49,50,52,53,54,55,56,51,57,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)(56,57)/F:19,20,30,31,38,39,32,44,24,41,7,34,5,26,22,9,3,10,1,21,2,4,23,27,6,8,35,25,42,33,45,40,43,36,37,28,29,46,47,48,11,12,13,14,15,16,17,18,49,50,52,53,54,55,56,57,51,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;s13;s13;s14;s15;s16s17;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s19;s20;s24;s25;s26;s27;s28;s29;s30s32;s31;s33s36;s34;s35;s37;s39s41;s42s43;;;s46s47;d11;d12;;s13;s14;s15;s16;s17;;s11s46;s12s48;s18;s47;d51s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;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;s52;s53;s54;s55;s56;s57;/rC:11.8882,13.5085,0;10.3587,12.2199,0;12.8286,13.1683,0;9.4183,12.5601,0;14.3582,14.4569,0;7.8888,11.2715,0;15.2985,14.1167,0;6.9484,11.6116,0;7.4487,-2.1749,0;7.7889,-1.2346,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;19.1224,17.3382,0;4.9134,-6.926,0;11.1235,12.8642,0;13.5934,13.8126,0;8.6535,11.9158,0;16.0633,14.761,0;6.1836,10.9674,0;8.093,-2.9397,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;18.3576,16.6939,0;5.6782,-6.2817,0;16.8281,15.4053,0;5.4188,10.3231,0;8.7373,-3.7045,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;17.5929,16.0496,0;6.4429,-5.6374,0;4.6541,9.6788,0;7.9725,-4.3488,0;5.856,1.0598,0;4.5674,2.5893,0;7.2077,-4.9931,0;5.2117,1.8245,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;11.8004,14.0007,0;10.4465,11.7277,0;12.9164,12.6761,0;9.3305,13.0523,0;14.2704,14.9491,0;7.9765,10.7792,0;15.3863,13.6245,0;6.8606,12.1039,0;6.9565,-2.2627,0;8.2811,-1.1468,0;-.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;18.8003,17.7206,0;19.4446,16.9558,0;19.5048,17.6603,0;5.2355,-7.3084,0;4.5912,-6.5436,0;4.531,-7.2481,0;11.4456,12.4818,0;10.8013,13.2466,0;13.2712,14.195,0;13.9155,13.4302,0;8.9757,11.5334,0;8.3314,12.2982,0;15.7411,15.1434,0;16.3854,14.3786,0;6.5058,10.585,0;5.8615,11.3497,0;8.4754,-2.6176,0;7.7106,-3.2619,0;6.7622,-.792,0;7.5269,-.1477,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;18.6798,16.3115,0;18.0355,17.0763,0;5.356,-5.8993,0;6.0003,-6.6641,0;16.5059,15.7877,0;17.1502,15.0229,0;5.741,9.9407,0;5.0967,10.7055,0;9.0594,-4.0869,0;9.1197,-3.3824,0;6.1179,-.0272,0;6.8827,.6171,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;17.915,15.6672,0;17.2707,16.432,0;6.1208,-5.255,0;6.7651,-6.0198,0;4.9762,9.2964,0;4.3319,10.0612,0;8.2946,-4.7312,0;7.6503,-3.9664,0;5.4736,.7376,0;6.2384,1.3819,0;4.9498,2.9115,0;4.185,2.2672,0;6.8856,-4.6107,0;7.5299,-5.3755,0;4.8293,1.5024,0;5.5941,2.1467,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
DuplicatesChEBI186099_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186099_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186099_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186099_s0.sdf