CompChem-Database: details for selected entry

ChEBI186198_s0 (100747)

FormulaC48H87O13P
MW903.18
InChIKeyDRJGVIYWDDUZNX-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds149
Rotat_Bonds48
Unbranched_Chain21
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-757.15498
PM7_Total_Energy_ev-11090.4899
PM7_Electronic_Energy_ev-165117.15908
PM7_Dipole_Debye4.11356
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.407
PM7_LUMO_Energy_ev-0.471
PM7_COSMO_Area_square_ang778.97
PM7_COSMO_Volue_cubic_ang1251.2
PM7_Electron_Affinity_ev0.471
PM7_Ionization_Energy_ev9.407
PM7_Energy_Gap_ev8.936
PM7_Global_Hardness_ev4.468
PM7_Global_Softness_ev0.22381378692927484
PM7_Chemical_Potential_ev-4.939
PM7_Electronigativity_ev4.939
PM7_Back_Donation_Energy_ev-1.117
PM7_Electrophilicity_ev2.7298255371530886
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] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=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)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C48H87O13P/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/h11,13,16-19,40,43-48,51-55H,3-10,12,14-15,20-39H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C48H87O13P/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/h11,13,16-19,40,43-48,51-55H,3-10,12,14-15,20-39H2,1-2H3,(H,56,57)/b13-11-,18-16-,19-17-/t40-,43-,44-,45+,46+,47-,48-/m1/s1
AuxInfo1/1/N:15,16,24,25,32,33,26,39,18,35,3,28,1,20,17,5,2,6,4,19,27,34,40,21,43,45,29,44,36,42,41,37,38,30,31,22,23,46,47,48,7,8,9,10,11,12,13,14,49,50,52,53,54,55,56,51,57,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)(56,57)/F:15,16,24,25,32,33,26,39,18,35,3,28,1,20,17,5,2,6,4,19,27,34,40,21,43,45,29,44,36,42,41,37,38,30,31,22,23,46,47,48,7,8,9,10,11,12,13,14,49,50,52,53,54,55,56,57,51,58,61,59,60,62/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;s33s35;s34;s36s38;s37;s40;s42;s43s44;;;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:14.007,16.4258,0;12.4774,15.1372,0;14.9473,16.0857,0;11.5371,15.4774,0;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;18.7712,19.3071,0;4.9134,-6.926,0;13.2422,15.7815,0;15.7121,16.7299,0;10.7723,14.8331,0;8.093,-2.9397,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;18.0065,18.6628,0;5.6782,-6.2817,0;16.4769,17.3742,0;10.0075,14.1888,0;8.7373,-3.7045,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;17.2417,18.0185,0;6.4429,-5.6374,0;9.2427,13.5445,0;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;8.478,12.9002,0;5.2117,1.8245,0;5.4188,10.3231,0;7.7132,12.2559,0;6.1836,10.9674,0;6.9484,11.6116,0;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;13.9192,16.9181,0;12.5652,14.645,0;15.0351,15.5934,0;11.4493,15.9696,0;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;18.4491,19.6895,0;19.0934,18.9247,0;19.1536,19.6293,0;5.2355,-7.3084,0;4.5912,-6.5436,0;4.531,-7.2481,0;13.5644,15.3991,0;12.9201,16.1639,0;15.39,17.1123,0;16.0343,16.3476,0;11.0944,14.4507,0;10.4501,15.2155,0;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;18.3286,18.2804,0;17.6843,19.0452,0;5.356,-5.8993,0;6.0003,-6.6641,0;16.1548,17.7566,0;16.7991,16.9918,0;10.3297,13.8064,0;9.6854,14.5712,0;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;17.5638,17.6361,0;16.9195,18.4009,0;6.1208,-5.255,0;6.7651,-6.0198,0;9.5649,13.1621,0;8.9206,13.9269,0;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;8.8001,12.5178,0;8.1558,13.2826,0;4.8293,1.5024,0;5.5941,2.1467,0;5.0967,10.7055,0;5.741,9.9407,0;8.0353,11.8736,0;7.391,12.6383,0;5.8615,11.3497,0;6.5058,10.585,0;7.2705,11.2293,0;6.6262,11.994,0;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;
DuplicatesChEBI186198_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186198_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186198_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186198_s0.sdf