CompChem-Database: details for selected entry

ChEBI188054_s0 (102421)

FormulaC45H83O13P
MW863.12
InChIKeyZCNFWTQDZASUAH-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms59
Number_Rings1
Number_Bonds142
Rotat_Bonds46
Unbranched_Chain18
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP10.12
logP8.8367
PSA219.32
MR235.741
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-758.07663
PM7_Total_Energy_ev-10668.17654
PM7_Electronic_Energy_ev-148106.21819
PM7_Dipole_Debye6.39271
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.673
PM7_LUMO_Energy_ev-0.613
PM7_COSMO_Area_square_ang784.49
PM7_COSMO_Volue_cubic_ang1201.41
PM7_Electron_Affinity_ev0.613
PM7_Ionization_Energy_ev9.673
PM7_Energy_Gap_ev9.06
PM7_Global_Hardness_ev4.53
PM7_Global_Softness_ev0.22075055187637968
PM7_Chemical_Potential_ev-5.143
PM7_Electronigativity_ev5.143
PM7_Back_Donation_Energy_ev-1.1325
PM7_Electrophilicity_ev2.9194756070640175
OPENEYE_Name[(1~{R})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] nonadecanoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=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)CCCCCCC/C=CC/C=CCCCC
InChI1/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,37,40-45,48-52H,3-9,11,13-15,17,19-36H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,37,40-45,48-52H,3-9,11,13-15,17,19-36H2,1-2H3,(H,53,54)/b12-10-,18-16-/t37-,40-,41-,42+,43+,44-,45-/m1/s1
AuxInfo1/1/N:14,13,21,20,26,22,30,16,33,3,35,1,37,15,39,2,41,4,42,40,17,38,23,36,27,34,31,32,28,29,24,25,18,19,43,44,45,5,6,7,8,9,10,11,12,46,47,49,50,51,52,53,48,54,55,58,56,57,59/E:(41,42)(43,44)(49,50)(51,52)(53,54)/F:14,13,21,20,26,22,30,16,33,3,35,1,37,15,39,2,41,4,42,40,17,38,23,36,27,34,31,32,28,29,24,25,18,19,43,44,45,5,6,7,8,9,10,11,12,46,47,49,50,51,52,53,54,48,55,58,56,57,59/E:(41,42)(43,44)(49,50)(51,52)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s1s2;s3;s4;s5;s6;s13;s14;s16s20;s17;s18;s19;s21;s23;s24;s25;s26;s27s28;s29;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;d5;d6;;s7;s8;s9;s10;s11;;s5s43;s6s45;s12;s44;d48s54s57s58;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;s49;s50;s51;s52;s53;s54;/rC:10.9479,13.8487,0;9.4183,12.5601,0;11.8882,13.5085,0;8.4779,12.9002,0;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;12.5906,9.5706,0;14.2318,-8.8824,0;10.1831,13.2044,0;12.0638,12.524,0;7.7132,12.2559,0;3.1245,8.3902,0;3.2788,4.1189,0;12.415,10.5551,0;13.5875,-8.1176,0;12.2394,11.5396,0;6.9484,11.6116,0;3.8893,9.0345,0;3.9231,3.3541,0;12.9432,-7.3528,0;6.1836,10.9674,0;4.6541,9.6788,0;4.5674,2.5893,0;12.2989,-6.588,0;5.4188,10.3231,0;5.2117,1.8245,0;11.6546,-5.8233,0;5.856,1.0598,0;11.0103,-5.0585,0;6.5003,.295,0;10.366,-4.2937,0;7.1446,-.4698,0;9.7217,-3.5289,0;7.7889,-1.2346,0;9.0774,-2.7641,0;8.4331,-1.9994,0;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;10.8601,14.3409,0;9.5061,12.0678,0;12.2706,13.8306,0;8.3902,13.3925,0;-.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;12.0983,9.4828,0;13.0828,9.6584,0;12.6784,9.0784,0;13.8494,-9.2045,0;14.6142,-8.5602,0;14.5539,-9.2648,0;10.5052,12.822,0;9.8609,13.5867,0;11.5716,12.4362,0;12.5561,12.6118,0;8.0353,11.8736,0;7.391,12.6383,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;12.9072,10.6429,0;11.9228,10.4673,0;13.9699,-7.7954,0;13.2051,-8.4397,0;11.7472,11.4518,0;12.7316,11.6273,0;7.2705,11.2293,0;6.6262,11.994,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;13.3256,-7.0307,0;12.5608,-7.675,0;6.5058,10.585,0;5.8615,11.3497,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;12.6813,-6.2659,0;11.9165,-6.9102,0;5.741,9.9407,0;5.0967,10.7055,0;5.5941,2.1467,0;4.8293,1.5024,0;12.037,-5.5011,0;11.2722,-6.1454,0;6.2384,1.3819,0;5.4736,.7376,0;11.3927,-4.7363,0;10.6279,-5.3806,0;6.8827,.6171,0;6.1179,-.0272,0;10.7484,-3.9716,0;9.9836,-4.6158,0;7.5269,-.1477,0;6.7622,-.792,0;9.3393,-3.8511,0;10.1041,-3.2068,0;8.1712,-.9124,0;7.4065,-1.5567,0;8.695,-3.0863,0;9.4598,-2.442,0;8.8155,-1.6772,0;8.0508,-2.3215,0;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;
DuplicatesChEBI188054_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188054_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188054_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188054_s0.sdf