CompChem-Database: details for selected entry

ChEBI186371_s0 (100908)

FormulaC47H91O12P
MW879.2
InChIKeyCECXENXTUAAAER-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms151
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds151
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP12.83
logP10.6619
PSA202.25
MR245.629
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-753.50213
PM7_Total_Energy_ev-10727.26234
PM7_Electronic_Energy_ev-154081.19977
PM7_Dipole_Debye5.73378
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.381
PM7_LUMO_Energy_ev-0.352
PM7_COSMO_Area_square_ang792.4
PM7_COSMO_Volue_cubic_ang1235.49
PM7_Electron_Affinity_ev0.352
PM7_Ionization_Energy_ev9.381
PM7_Energy_Gap_ev9.029
PM7_Global_Hardness_ev4.5145
PM7_Global_Softness_ev0.22150847269908075
PM7_Chemical_Potential_ev-4.8665
PM7_Electronigativity_ev4.8665
PM7_Back_Donation_Energy_ev-1.128625
PM7_Electrophilicity_ev2.6229728929006533
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] docosanoate
SMILESC(=COCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=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)CO/C=CCCCCCCCCCCCCCC
InChI1/C47H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h35,37,40,42-47,49-53H,3-34,36,38-39H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C47H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h35,37,40,42-47,49-53H,3-34,36,38-39H2,1-2H3,(H,54,55)/b37-35-/t40-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:11,10,15,14,19,18,23,22,27,26,31,30,35,34,38,36,40,32,42,44,43,41,39,37,28,33,24,29,20,25,16,21,12,17,1,13,2,45,46,47,3,4,5,6,7,8,9,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(43,44)(45,46)(50,51)(52,53)(54,55)/F:11,10,15,14,19,18,23,22,27,26,31,30,35,34,38,36,40,32,42,44,43,41,39,37,28,33,24,29,20,25,16,21,12,17,1,13,2,45,46,47,3,4,5,6,7,8,9,48,50,51,52,53,54,55,49,56,59,57,58,60/E:(43,44)(45,46)(50,51)(52,53)/rA:151cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;;s1;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s34;s33;s35;s37;s38;s39;s40;s41;s42s43;;;s45s46;d3;;s4;s5;s6;s7;s8;;s2s45;s3s47;s9;s46;d49s55s58s59;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;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;s45;s46;s46;s47;s50;s51;s52;s53;s54;s55;/rC: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;16.2896,3.6278,0;16.1647,-11.1767,0;4.0649,8.05,0;3.2788,4.1189,0;15.3492,3.968,0;15.5204,-10.4119,0;5.0052,7.7098,0;3.9231,3.3541,0;14.4089,4.3081,0;14.8761,-9.6472,0;5.9456,7.3697,0;4.5674,2.5893,0;13.4685,4.6483,0;14.2318,-8.8824,0;6.886,7.0295,0;5.2117,1.8245,0;12.5281,4.9885,0;13.5875,-8.1176,0;7.8263,6.6893,0;5.856,1.0598,0;11.5878,5.3286,0;12.9432,-7.3528,0;8.7667,6.3492,0;6.5003,.295,0;10.6474,5.6688,0;12.2989,-6.588,0;9.707,6.009,0;7.1446,-.4698,0;11.6546,-5.8233,0;7.7889,-1.2346,0;11.0103,-5.0585,0;8.4331,-1.9994,0;10.366,-4.2937,0;9.0774,-2.7641,0;9.7217,-3.5289,0;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;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;16.1195,3.1576,0;16.4597,4.098,0;16.7598,3.4577,0;16.547,-10.8546,0;15.7823,-11.4989,0;16.4868,-11.5591,0;3.8948,7.5798,0;4.2349,8.5202,0;3.6612,4.441,0;2.8964,3.7967,0;15.5193,4.4381,0;15.1791,3.4978,0;15.138,-10.7341,0;15.9028,-10.0898,0;4.8351,7.2397,0;5.1753,8.18,0;4.3055,3.6762,0;3.5407,3.0319,0;14.579,4.7783,0;14.2388,3.838,0;14.4937,-9.9693,0;15.2585,-9.325,0;5.7755,6.8995,0;6.1157,7.8399,0;4.9498,2.9115,0;4.185,2.2672,0;13.6386,5.1185,0;13.2984,4.1781,0;13.8494,-9.2045,0;14.6142,-8.5602,0;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;13.2051,-8.4397,0;13.9699,-7.7954,0;7.6562,6.2191,0;7.9964,7.1595,0;6.2384,1.3819,0;5.4736,.7376,0;11.7579,5.7988,0;11.4177,4.8585,0;12.5608,-7.675,0;13.3256,-7.0307,0;8.5966,5.879,0;8.9368,6.8193,0;6.8827,.6171,0;6.1179,-.0272,0;10.8175,6.139,0;10.4773,5.1986,0;11.9165,-6.9102,0;12.6813,-6.2659,0;9.537,5.5388,0;9.8771,6.4792,0;7.5269,-.1477,0;6.7622,-.792,0;11.2722,-6.1454,0;12.037,-5.5011,0;8.1712,-.9124,0;7.4065,-1.5567,0;10.6279,-5.3806,0;11.3927,-4.7363,0;8.8155,-1.6772,0;8.0508,-2.3215,0;9.9836,-4.6158,0;10.7484,-3.9716,0;9.4598,-2.442,0;8.695,-3.0863,0;9.3393,-3.8511,0;10.1041,-3.2068,0;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;
DuplicatesChEBI186371_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186371_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186371_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186371_s0.sdf