CompChem-Database: details for selected entry

ChEBI186543_s0 (101064)

FormulaC49H87O13P
MW915.19
InChIKeyGZBQSRWJSDXPRC-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds150
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
XLogP10.38
logP9.9491
PSA219.32
MR254.021
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-732.0886
PM7_Total_Energy_ev-11212.64463
PM7_Electronic_Energy_ev-158925.38133
PM7_Dipole_Debye7.61056
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.992
PM7_LUMO_Energy_ev-0.492
PM7_COSMO_Area_square_ang840.87
PM7_COSMO_Volue_cubic_ang1248.23
PM7_Electron_Affinity_ev0.492
PM7_Ionization_Energy_ev8.992
PM7_Energy_Gap_ev8.5
PM7_Global_Hardness_ev4.25
PM7_Global_Softness_ev0.23529411764705882
PM7_Chemical_Potential_ev-4.742
PM7_Electronigativity_ev4.742
PM7_Back_Donation_Energy_ev-1.0625
PM7_Electrophilicity_ev2.645478117647059
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] (~{Z})-icos-11-enoate
SMILESC(=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCCCC)CC=CCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=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/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,41,44-49,52-56H,3-10,12,14-16,21-22,24,26-40H2,1-2H3,(H,57,58)/f/h57H
InChI_3D1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,41,44-49,52-56H,3-10,12,14-16,21-22,24,26-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,20-18-,25-23-/t41-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:17,18,27,28,35,36,29,42,21,43,5,38,3,31,19,23,1,7,2,8,20,24,4,32,6,39,22,44,30,46,37,45,40,41,33,34,25,26,47,48,49,9,10,11,12,13,14,15,16,50,51,53,54,55,56,57,52,58,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:17,18,27,28,35,36,29,42,21,43,5,38,3,31,19,23,1,7,2,8,20,24,4,32,6,39,22,44,30,46,37,45,40,41,33,34,25,26,47,48,49,9,10,11,12,13,14,15,16,50,51,53,54,55,56,57,58,52,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s11;s11;s12;s13;s14s15;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s17;s18;s21;s22;s23;s24;s25;s26;s27s29;s28;s30;s31;s32;s33s37;s34;s36;s38s42;s39;s41;s44s45;;;s47s48;d9;d10;;s11;s12;s13;s14;s15;;s9s47;s10s49;s16;s48;d52s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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;s53;s54;s55;s56;s57;s58;/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;8.7373,-3.7045,0;9.0774,-2.7641,0;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;4.0281,-8.9793,0;11.8882,13.5085,0;9.4183,12.5601,0;14.3582,14.4569,0;6.9484,11.6116,0;9.3816,-4.4693,0;8.4331,-1.9994,0;3.1245,8.3902,0;3.2788,4.1189,0;16.6525,16.3898,0;4.7929,-8.335,0;15.1229,15.1012,0;6.1836,10.9674,0;8.6168,-5.1136,0;7.7889,-1.2346,0;3.8893,9.0345,0;3.9231,3.3541,0;15.8877,15.7455,0;5.5577,-7.6907,0;5.4188,10.3231,0;7.852,-5.7579,0;7.1446,-.4698,0;4.6541,9.6788,0;4.5674,2.5893,0;6.3225,-7.0465,0;7.0872,-6.4022,0;6.5003,.295,0;5.2117,1.8245,0;5.856,1.0598,0;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;8.245,-3.7923,0;9.5697,-2.6763,0;-.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;4.3503,-9.3617,0;3.706,-8.5969,0;3.6457,-9.3015,0;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;9.7037,-4.8517,0;9.764,-4.1471,0;8.0508,-2.3215,0;8.8155,-1.6772,0;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;4.4707,-7.9527,0;5.115,-8.7174,0;14.8008,15.4836,0;15.4451,14.7188,0;6.5058,10.585,0;5.8615,11.3497,0;8.9389,-5.496,0;8.2946,-4.7312,0;7.4065,-1.5567,0;8.1712,-.9124,0;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;5.2355,-7.3084,0;5.8798,-8.0731,0;5.741,9.9407,0;5.0967,10.7055,0;8.1742,-6.1403,0;7.5299,-5.3755,0;6.7622,-.792,0;7.5269,-.1477,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;6.0003,-6.6641,0;6.6446,-7.4288,0;7.4094,-6.7846,0;6.7651,-6.0198,0;6.1179,-.0272,0;6.8827,.6171,0;5.5941,2.1467,0;4.8293,1.5024,0;5.4736,.7376,0;6.2384,1.3819,0;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;
DuplicatesChEBI186543_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186543_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186543_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186543_s0.sdf