CompChem-Database: details for selected entry

ChEBI185967_s0_p0 (100541)

FormulaC51H93O13P
MW945.26
InChIKeyCQHOQMYGIPEKAL-GGCBXABMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms65
Number_Rings1
Number_Bonds158
Rotat_Bonds51
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP12.43
logP10.9533
PSA219.32
MR264.109
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-763.59755
PM7_Total_Energy_ev-11540.2875
PM7_Electronic_Energy_ev-160577.16119
PM7_Dipole_Debye7.13101
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.249
PM7_LUMO_Energy_ev-0.537
PM7_COSMO_Area_square_ang924.83
PM7_COSMO_Volue_cubic_ang1279.2
PM7_Electron_Affinity_ev0.537
PM7_Ionization_Energy_ev9.249
PM7_Energy_Gap_ev8.712
PM7_Global_Hardness_ev4.356
PM7_Global_Softness_ev0.2295684113865932
PM7_Chemical_Potential_ev-4.893
PM7_Electronigativity_ev4.893
PM7_Back_Donation_Energy_ev-1.089
PM7_Electrophilicity_ev2.74810020661157
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-ethyl] docosanoate
SMILESC(=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC)CC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=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)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI1/C51H93O13P/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/h12,14,18,20,25,27,43,46-51,54-58H,3-11,13,15-17,19,21-24,26,28-42H2,1-2H3,(H,59,60)/f/h59H
InChI_3D1S/C51H93O13P/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/h12,14,18,20,25,27,43,46-51,54-58H,3-11,13,15-17,19,21-24,26,28-42H2,1-2H3,(H,59,60)/b14-12-,20-18-,27-25-/t43-,46-,47-,48+,49+,50-,51-/m1/s1
AuxInfo1/1/N:16,15,24,23,30,29,34,25,36,19,38,5,40,3,42,17,44,1,46,2,48,47,18,45,4,43,6,41,20,39,26,37,31,35,32,33,27,28,21,22,49,50,51,7,8,9,10,11,12,13,14,52,53,55,56,57,58,59,54,60,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)(59,60)/F:16,15,24,23,30,29,34,25,36,19,38,5,40,3,42,17,44,1,46,2,48,47,18,45,4,43,6,41,20,39,26,37,31,35,32,33,27,28,21,22,49,50,51,7,8,9,10,11,12,13,14,52,53,55,56,57,58,59,60,54,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5;s6;s7;s8;s15;s16;s19;s20;s21;s22;s23s25;s24;s26;s27s31;s28;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46s47;;;s49s50;d7;d8;;s9;s10;s11;s12;s13;;s7s49;s8s51;s14;s50;d54s60s63s64;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;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;s47;s48;s48;s49;s49;s50;s50;s51;s55;s56;s57;s58;s59;s60;/rC:11.1235,12.8642,0;10.1831,13.2044,0;12.653,14.1528,0;8.6535,11.9158,0;13.5934,13.8126,0;7.7132,12.2559,0;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;17.4173,17.0341,0;16.1647,-11.1767,0;11.8882,13.5085,0;9.4183,12.5601,0;14.3582,14.4569,0;6.9484,11.6116,0;3.1245,8.3902,0;3.2788,4.1189,0;16.6525,16.3898,0;15.5204,-10.4119,0;15.1229,15.1012,0;6.1836,10.9674,0;3.8893,9.0345,0;3.9231,3.3541,0;15.8877,15.7455,0;14.8761,-9.6472,0;5.4188,10.3231,0;4.6541,9.6788,0;4.5674,2.5893,0;14.2318,-8.8824,0;5.2117,1.8245,0;13.5875,-8.1176,0;5.856,1.0598,0;12.9432,-7.3528,0;6.5003,.295,0;12.2989,-6.588,0;7.1446,-.4698,0;11.6546,-5.8233,0;7.7889,-1.2346,0;11.0103,-5.0585,0;8.4331,-1.9994,0;10.366,-4.2937,0;9.0774,-2.7641,0;9.7217,-3.5289,0;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;11.2112,12.372,0;10.0953,13.6966,0;12.5652,14.645,0;8.7413,11.4235,0;13.6812,13.3204,0;7.6254,12.7482,0;-.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;17.0951,17.4165,0;17.7394,16.6517,0;17.7997,17.3562,0;16.547,-10.8546,0;15.7823,-11.4989,0;16.4868,-11.5591,0;11.5661,13.8909,0;12.2104,13.1261,0;9.7405,12.1777,0;9.0962,12.9425,0;14.036,14.8393,0;14.6803,14.0745,0;7.2705,11.2293,0;6.6262,11.994,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;16.9746,16.0074,0;16.3303,16.7722,0;15.138,-10.7341,0;15.9028,-10.0898,0;14.8008,15.4836,0;15.4451,14.7188,0;6.5058,10.585,0;5.8615,11.3497,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;16.2099,15.3631,0;15.5656,16.1279,0;14.4937,-9.9693,0;15.2585,-9.325,0;5.741,9.9407,0;5.0967,10.7055,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;13.8494,-9.2045,0;14.6142,-8.5602,0;5.5941,2.1467,0;4.8293,1.5024,0;13.2051,-8.4397,0;13.9699,-7.7954,0;6.2384,1.3819,0;5.4736,.7376,0;12.5608,-7.675,0;13.3256,-7.0307,0;6.8827,.6171,0;6.1179,-.0272,0;11.9165,-6.9102,0;12.6813,-6.2659,0;7.5269,-.1477,0;6.7622,-.792,0;11.2722,-6.1454,0;12.037,-5.5011,0;8.1712,-.9124,0;7.4065,-1.5567,0;10.6279,-5.3806,0;11.3927,-4.7363,0;8.8155,-1.6772,0;8.0508,-2.3215,0;9.9836,-4.6158,0;10.7484,-3.9716,0;9.4598,-2.442,0;8.695,-3.0863,0;9.3393,-3.8511,0;10.1041,-3.2068,0;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;
DuplicatesChEBI185967_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185967_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185967_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185967_s0_p0.sdf