CompChem-Database: details for selected entry

ChEBI186558_s0 (101074)

FormulaC48H87O13P
MW903.18
InChIKeyDCMUIBISUSFPDZ-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds149
Rotat_Bonds48
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP10.54
logP9.783
PSA219.32
MR249.688
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-753.41557
PM7_Total_Energy_ev-11090.52644
PM7_Electronic_Energy_ev-160043.44896
PM7_Dipole_Debye7.94237
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.514
PM7_LUMO_Energy_ev-0.542
PM7_COSMO_Area_square_ang853.92
PM7_COSMO_Volue_cubic_ang1224.67
PM7_Electron_Affinity_ev0.542
PM7_Ionization_Energy_ev9.514
PM7_Energy_Gap_ev8.972
PM7_Global_Hardness_ev4.486
PM7_Global_Softness_ev0.22291573785109228
PM7_Chemical_Potential_ev-5.028
PM7_Electronigativity_ev5.028
PM7_Back_Donation_Energy_ev-1.1215
PM7_Electrophilicity_ev2.817742309407044
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(~{Z})-nonadec-9-enoyl]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=CCCCCCCCCC
Canonical_SMILESCCCCCCCCC/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/C48H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-41(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)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22,40,43-48,51-55H,3-10,12,14-16,18,21,23-39H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C48H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-41(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)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22,40,43-48,51-55H,3-10,12,14-16,18,21,23-39H2,1-2H3,(H,56,57)/b13-11-,19-17-,22-20-/t40-,43-,44-,45+,46+,47-,48-/m1/s1
AuxInfo1/1/N:15,16,24,25,32,33,26,39,18,44,3,42,1,36,17,29,2,21,4,6,19,5,27,34,20,40,28,45,35,43,41,37,38,30,31,22,23,46,47,48,7,8,9,10,11,12,13,14,49,50,52,53,54,55,56,51,57,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)(56,57)/F:15,16,24,25,32,33,26,39,18,44,3,42,1,36,17,29,2,21,4,6,19,5,27,34,20,40,28,45,35,43,41,37,38,30,31,22,23,46,47,48,7,8,9,10,11,12,13,14,49,50,52,53,54,55,56,57,51,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;s35s38;s36;s37;s39s42;s40s43;;;s46s47;d7;d8;;s9;s10;s11;s12;s13;;s7s46;s8s48;s14;s47;d51s57s60s61;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;s52;s53;s54;s55;s56;s57;/rC:12.4774,15.1372,0;10.9479,13.8486,0;13.4178,14.7971,0;10.0075,14.1888,0;7.7889,-1.2346,0;7.4487,-2.1749,0;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;-1.4115,-3.7552,0;11.7126,14.4929,0;14.1826,15.4414,0;9.2427,13.5445,0;7.1446,-.4698,0;6.4642,-2.3505,0;3.1245,8.3902,0;3.2788,4.1189,0;16.4769,17.3742,0;-.427,-3.5796,0;14.9473,16.0857,0;8.4779,12.9002,0;6.5003,.295,0;5.4798,-2.5261,0;3.8893,9.0345,0;3.9231,3.3541,0;15.7121,16.7299,0;.5574,-3.404,0;7.7132,12.2559,0;5.856,1.0598,0;4.4953,-2.7017,0;4.6541,9.6788,0;4.5674,2.5893,0;1.5419,-3.2285,0;6.9484,11.6116,0;5.2117,1.8245,0;3.5108,-2.8773,0;5.4188,10.3231,0;2.5264,-3.0529,0;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;8.2811,-1.1468,0;7.7708,-2.5573,0;-.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;-1.4993,-3.263,0;-1.3237,-4.2475,0;-1.9037,-3.843,0;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;6.7622,-.792,0;7.5269,-.1477,0;6.3764,-1.8583,0;6.552,-2.8428,0;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;-.3392,-4.0719,0;-.5148,-3.0874,0;14.6252,16.468,0;15.2695,15.7033,0;8.8001,12.5178,0;8.1558,13.2826,0;6.1179,-.0272,0;6.8827,.6171,0;5.392,-2.0339,0;5.5675,-3.0184,0;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;.6452,-3.8963,0;.4696,-2.9118,0;8.0353,11.8736,0;7.391,12.6383,0;5.4736,.7376,0;6.2384,1.3819,0;4.4075,-2.2095,0;4.5831,-3.1939,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;1.6297,-3.7207,0;1.4541,-2.7362,0;7.2705,11.2293,0;6.6262,11.994,0;4.8293,1.5024,0;5.5941,2.1467,0;3.423,-2.3851,0;3.5986,-3.3695,0;5.0967,10.7055,0;5.741,9.9407,0;2.6142,-3.5451,0;2.4386,-2.5606,0;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;
DuplicatesChEBI186558_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186558_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186558_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186558_s0.sdf