CompChem-Database: details for selected entry

ChEBI186518_s0 (101039)

FormulaC46H83O13P
MW875.13
InChIKeyKBLFURHIVBHATN-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds143
Rotat_Bonds46
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.56
logP9.0028
PSA219.32
MR240.074
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-737.0319
PM7_Total_Energy_ev-10790.39053
PM7_Electronic_Energy_ev-148217.33057
PM7_Dipole_Debye4.8946
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.527
PM7_LUMO_Energy_ev-0.512
PM7_COSMO_Area_square_ang789.29
PM7_COSMO_Volue_cubic_ang1183.04
PM7_Electron_Affinity_ev0.512
PM7_Ionization_Energy_ev9.527
PM7_Energy_Gap_ev9.015
PM7_Global_Hardness_ev4.5075
PM7_Global_Softness_ev0.2218524681087077
PM7_Chemical_Potential_ev-5.0195
PM7_Electronigativity_ev5.0195
PM7_Back_Donation_Energy_ev-1.126875
PM7_Electrophilicity_ev2.7948286466999446
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] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=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)CCCCCCCCC/C=CC/C=CCCCCC
InChI1/C46H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(47)56-36-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)58-40(48)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,16-19,38,41-46,49-53H,3-10,12,14-15,20-37H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C46H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(47)56-36-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)58-40(48)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,16-19,38,41-46,49-53H,3-10,12,14-15,20-37H2,1-2H3,(H,54,55)/b13-11-,18-16-,19-17-/t38-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:15,16,24,25,32,33,26,39,18,35,3,28,1,20,17,5,2,6,4,19,27,21,34,40,29,43,36,42,41,37,38,30,31,22,23,44,45,46,7,8,9,10,11,12,13,14,47,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)(54,55)/F:15,16,24,25,32,33,26,39,18,35,3,28,1,20,17,5,2,6,4,19,27,21,34,40,29,43,36,42,41,37,38,30,31,22,23,44,45,46,7,8,9,10,11,12,13,14,47,48,50,51,52,53,54,55,49,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s9;s9;s10;s11;s12s13;;;s1s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s28;s29;s30;s31;s33s35;s34;s36s38;s37;s40s42;;;s44s45;d7;d8;;s9;s10;s11;s12;s13;;s7s44;s8s46;s14;s45;d49s55s58s59;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;s50;s51;s52;s53;s54;s55;/rC:12.4774,15.1372,0;10.9479,13.8486,0;13.4178,14.7971,0;10.0075,14.1888,0;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;17.2417,18.0185,0;4.9134,-6.926,0;11.7126,14.4929,0;14.1826,15.4414,0;9.2427,13.5445,0;8.093,-2.9397,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;16.4769,17.3742,0;5.6782,-6.2817,0;14.9473,16.0857,0;8.4779,12.9002,0;8.7373,-3.7045,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;15.7121,16.7299,0;6.4429,-5.6374,0;7.7132,12.2559,0;7.9725,-4.3488,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;7.2077,-4.9931,0;6.9484,11.6116,0;5.2117,1.8245,0;5.4188,10.3231,0;6.1836,10.9674,0;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;12.3896,15.6295,0;11.0357,13.3564,0;13.5056,14.3048,0;9.9197,14.6811,0;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;16.9195,18.4009,0;17.5638,17.6361,0;17.6241,18.3407,0;5.2355,-7.3084,0;4.5912,-6.5436,0;4.531,-7.2481,0;12.0348,14.1106,0;11.3905,14.8753,0;13.8604,15.8237,0;14.5047,15.059,0;9.5649,13.1621,0;8.9206,13.9269,0;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;16.799,16.9918,0;16.1548,17.7566,0;5.356,-5.8993,0;6.0003,-6.6641,0;14.6252,16.468,0;15.2695,15.7033,0;8.8001,12.5178,0;8.1558,13.2826,0;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;16.0343,16.3476,0;15.39,17.1123,0;6.1208,-5.255,0;6.7651,-6.0198,0;8.0353,11.8736,0;7.391,12.6383,0;8.2946,-4.7312,0;7.6503,-3.9664,0;5.4736,.7376,0;6.2384,1.3819,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;6.8856,-4.6107,0;7.5299,-5.3755,0;7.2705,11.2293,0;6.6262,11.994,0;4.8293,1.5024,0;5.5941,2.1467,0;5.0967,10.7055,0;5.741,9.9407,0;6.5058,10.585,0;5.8615,11.3497,0;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;
DuplicatesChEBI186518_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186518_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186518_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186518_s0.sdf