CompChem-Database: details for selected entry

ChEBI186095_s0 (100656)

FormulaC45H85O12P
MW849.13
InChIKeyJHBWWNQBBYSLKV-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms58
Number_Rings1
Number_Bonds143
Rotat_Bonds46
Unbranched_Chain19
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP10.78
logP9.6577
PSA202.25
MR235.541
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-723.14493
PM7_Total_Energy_ev-10399.84123
PM7_Electronic_Energy_ev-144038.01731
PM7_Dipole_Debye2.89643
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.285
PM7_LUMO_Energy_ev-0.581
PM7_COSMO_Area_square_ang802.97
PM7_COSMO_Volue_cubic_ang1191.41
PM7_Electron_Affinity_ev0.581
PM7_Ionization_Energy_ev9.285
PM7_Energy_Gap_ev8.704
PM7_Global_Hardness_ev4.352
PM7_Global_Softness_ev0.22977941176470587
PM7_Chemical_Potential_ev-4.933
PM7_Electronigativity_ev4.933
PM7_Back_Donation_Energy_ev-1.088
PM7_Electrophilicity_ev2.7957822840073527
OPENEYE_Name[(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (~{Z})-icos-11-enoate
SMILESC(=CCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C45H85O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h17,19,33,35,38,40-45,47-51H,3-16,18,20-32,34,36-37H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C45H85O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h17,19,33,35,38,40-45,47-51H,3-16,18,20-32,34,36-37H2,1-2H3,(H,52,53)/b19-17-,35-33-/t38-,40-,41-,42+,43+,44-,45-/m1/s1
AuxInfo1/1/N:12,13,18,19,24,25,30,31,32,36,26,39,20,41,14,42,1,40,2,15,21,27,38,33,34,37,28,35,22,29,16,23,3,17,4,43,44,45,5,6,7,8,9,10,11,46,48,49,50,51,52,47,53,54,57,55,56,58/E:(41,42)(43,44)(48,49)(50,51)(52,53)/F:12,13,18,19,24,25,30,31,32,36,26,39,20,41,14,42,1,40,2,15,21,27,38,33,34,37,28,35,22,29,16,23,3,17,4,43,44,45,5,6,7,8,9,10,11,46,48,49,50,51,52,53,47,54,57,55,56,58/E:(41,42)(43,44)(48,49)(50,51)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;s9s10;;;s1;s2;s3;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s30;s27;s28;s29;s31;s33s35;s34;s36;s38;s39;s40s41;;;s43s44;d5;;s6;s7;s8;s9;s10;;s4s43;s5s45;s11;s44;d47s53s56s57;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;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;s48;s49;s50;s51;s52;s53;/rC:8.7373,-3.7045,0;9.0774,-2.7641,0;3.1245,8.3902,0;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;4.0281,-8.9793,0;16.2896,3.6278,0;9.3816,-4.4693,0;8.4331,-1.9994,0;4.0649,8.05,0;3.2788,4.1189,0;4.7929,-8.335,0;15.3492,3.968,0;8.6168,-5.1136,0;7.7889,-1.2346,0;5.0052,7.7098,0;3.9231,3.3541,0;5.5577,-7.6907,0;14.4089,4.3081,0;7.852,-5.7579,0;7.1446,-.4698,0;5.9456,7.3697,0;4.5674,2.5893,0;6.3225,-7.0465,0;13.4685,4.6483,0;7.0872,-6.4022,0;6.5003,.295,0;6.886,7.0295,0;5.2117,1.8245,0;12.5281,4.9885,0;5.856,1.0598,0;7.8263,6.6893,0;11.5878,5.3286,0;8.7667,6.3492,0;10.6474,5.6688,0;9.707,6.009,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;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;8.245,-3.7923,0;9.5697,-2.6763,0;3.0367,8.8824,0;1.8895,7.916,0;-.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;4.3503,-9.3617,0;3.706,-8.5969,0;3.6457,-9.3015,0;16.1195,3.1576,0;16.4597,4.098,0;16.7598,3.4577,0;9.7037,-4.8517,0;9.764,-4.1471,0;8.0508,-2.3215,0;8.8155,-1.6772,0;3.8948,7.5798,0;4.2349,8.5202,0;3.6612,4.441,0;2.8964,3.7967,0;4.4707,-7.9527,0;5.115,-8.7174,0;15.5193,4.4381,0;15.1791,3.4978,0;8.9389,-5.496,0;8.2946,-4.7312,0;7.4065,-1.5567,0;8.1712,-.9124,0;4.8351,7.2397,0;5.1753,8.18,0;4.3055,3.6762,0;3.5407,3.0319,0;5.2355,-7.3084,0;5.8798,-8.0731,0;14.579,4.7783,0;14.2388,3.838,0;8.1742,-6.1403,0;7.5299,-5.3755,0;6.7622,-.792,0;7.5269,-.1477,0;5.7755,6.8995,0;6.1157,7.8399,0;4.9498,2.9115,0;4.185,2.2672,0;6.0003,-6.6641,0;6.6446,-7.4288,0;13.6386,5.1185,0;13.2984,4.1781,0;7.4094,-6.7846,0;6.7651,-6.0198,0;6.1179,-.0272,0;6.8827,.6171,0;6.7159,6.5593,0;7.056,7.4997,0;5.5941,2.1467,0;4.8293,1.5024,0;12.6982,5.4587,0;12.3581,4.5183,0;5.4736,.7376,0;6.2384,1.3819,0;7.6562,6.2191,0;7.9964,7.1595,0;11.7579,5.7988,0;11.4177,4.8585,0;8.5966,5.879,0;8.9368,6.8193,0;10.8175,6.139,0;10.4773,5.1986,0;9.537,5.5388,0;9.8771,6.4792,0;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;
DuplicatesChEBI186095_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186095_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186095_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186095_s0.sdf