CompChem-Database: details for selected entry

ChEBI186381_s0 (100917)

FormulaC48H91O12P
MW891.21
InChIKeyIVNODSBMCTWFSC-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms61
Number_Rings1
Number_Bonds152
Rotat_Bonds49
Unbranched_Chain22
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP12.26
logP10.828
PSA202.25
MR249.962
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-731.93126
PM7_Total_Energy_ev-10849.3473
PM7_Electronic_Energy_ev-158206.30836
PM7_Dipole_Debye3.67935
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.936
PM7_LUMO_Energy_ev-0.453
PM7_COSMO_Area_square_ang823.2
PM7_COSMO_Volue_cubic_ang1237.51
PM7_Electron_Affinity_ev0.453
PM7_Ionization_Energy_ev8.936
PM7_Energy_Gap_ev8.483
PM7_Global_Hardness_ev4.2415
PM7_Global_Softness_ev0.23576564894494872
PM7_Chemical_Potential_ev-4.6945
PM7_Electronigativity_ev4.6945
PM7_Back_Donation_Energy_ev-1.060375
PM7_Electrophilicity_ev2.597940616527172
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-icos-1-enoxy]ethyl] (~{Z})-nonadec-9-enoate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C48H91O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-57-39-41(40-58-61(55,56)60-48-46(53)44(51)43(50)45(52)47(48)54)59-42(49)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,36,38,41,43-48,50-54H,3-19,21-22,24-35,37,39-40H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C48H91O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-57-39-41(40-58-61(55,56)60-48-46(53)44(51)43(50)45(52)47(48)54)59-42(49)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,36,38,41,43-48,50-54H,3-19,21-22,24-35,37,39-40H2,1-2H3,(H,55,56)/b23-20-,38-36-/t41-,43-,44-,45+,46+,47-,48-/m1/s1
AuxInfo1/1/N:13,12,19,18,25,24,31,30,36,35,38,33,40,27,42,21,44,15,45,2,43,41,1,39,14,37,20,34,26,28,32,22,29,16,23,3,17,4,46,47,48,5,6,7,8,9,10,11,49,51,52,53,54,55,50,56,57,60,58,59,61/E:(44,45)(46,47)(51,52)(53,54)(55,56)/F:13,12,19,18,25,24,31,30,36,35,38,33,40,27,42,21,44,15,45,2,43,41,1,39,14,37,20,34,26,28,32,22,29,16,23,3,17,4,46,47,48,5,6,7,8,9,10,11,49,51,52,53,54,55,56,50,57,60,58,59,61/E:(44,45)(46,47)(51,52)(53,54)/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26s29;s27;s28;s30s33;s31;s34;s36;s37;s38;s39;s40;s41;s42;s43s44;;;s46s47;d5;;s6;s7;s8;s9;s10;;s4s46;s5s48;s11;s47;d50s56s59s60;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;s45;s46;s46;s47;s47;s48;s51;s52;s53;s54;s55;s56;/rC:7.7889,-1.2346,0;7.4487,-2.1749,0;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;-1.4115,-3.7552,0;-13.787,6.3897,0;7.1446,-.4698,0;6.4642,-2.3505,0;2.9489,9.3746,0;3.2788,4.1189,0;-.427,-3.5796,0;-12.8025,6.5653,0;6.5003,.295,0;5.4798,-2.5261,0;1.9644,9.1991,0;3.9231,3.3541,0;.5574,-3.404,0;-11.8181,6.7409,0;5.856,1.0598,0;4.4953,-2.7017,0;.98,9.0235,0;4.5674,2.5893,0;1.5419,-3.2285,0;-10.8336,6.9165,0;5.2117,1.8245,0;3.5108,-2.8773,0;-.0045,8.8479,0;2.5264,-3.0529,0;-9.8491,7.092,0;-.9889,8.6723,0;-8.8647,7.2676,0;-1.9734,8.4967,0;-7.8802,7.4432,0;-2.9579,8.3211,0;-6.8957,7.6188,0;-3.9423,8.1456,0;-5.9113,7.7944,0;-4.9268,7.97,0;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;8.2811,-1.1468,0;7.7708,-2.5573,0;3.5947,8.2201,0;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;-1.4993,-3.263,0;-1.3237,-4.2475,0;-1.9037,-3.843,0;-13.6992,5.8975,0;-13.8748,6.8819,0;-14.2792,6.3019,0;6.7622,-.792,0;7.5269,-.1477,0;6.3764,-1.8583,0;6.552,-2.8428,0;2.8611,9.8669,0;3.4411,9.4624,0;3.6612,4.441,0;2.8964,3.7967,0;-.3392,-4.0719,0;-.5148,-3.0874,0;-12.8903,7.0575,0;-12.7147,6.0731,0;6.1179,-.0272,0;6.8827,.6171,0;5.392,-2.0339,0;5.5675,-3.0184,0;2.0522,8.7068,0;1.8767,9.6913,0;4.3055,3.6762,0;3.5407,3.0319,0;.6452,-3.8963,0;.4696,-2.9118,0;-11.9058,7.2331,0;-11.7303,6.2486,0;5.4736,.7376,0;6.2384,1.3819,0;4.4075,-2.2095,0;4.5831,-3.1939,0;1.0678,8.5312,0;.8922,9.5157,0;4.9498,2.9115,0;4.185,2.2672,0;1.6297,-3.7207,0;1.4541,-2.7362,0;-10.9214,7.4087,0;-10.7458,6.4242,0;4.8293,1.5024,0;5.5941,2.1467,0;3.423,-2.3851,0;3.5986,-3.3695,0;.0833,8.3557,0;-.0923,9.3401,0;2.6142,-3.5451,0;2.4386,-2.5606,0;-9.9369,7.5843,0;-9.7613,6.5998,0;-.9012,8.1801,0;-1.0767,9.1645,0;-8.9524,7.7599,0;-8.7769,6.7754,0;-1.8856,8.0045,0;-2.0612,8.989,0;-7.968,7.9354,0;-7.7924,6.951,0;-2.8701,7.8289,0;-3.0457,8.8134,0;-6.9835,8.111,0;-6.8079,7.1266,0;-3.8545,7.6533,0;-4.0301,8.6378,0;-5.9991,8.2866,0;-5.8235,7.3022,0;-4.839,7.4777,0;-5.0146,8.4622,0;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;
DuplicatesChEBI186381_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186381_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186381_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186381_s0.sdf