CompChem-Database: details for selected entry

ChEBI186292_s0 (100836)

FormulaC47H87O12P
MW875.17
InChIKeySMSQFSFDDYTKNW-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds147
Rotat_Bonds47
Unbranched_Chain20
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP11.03
logP9.8663
PSA202.25
MR244.681
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-695.38058
PM7_Total_Energy_ev-10671.58191
PM7_Electronic_Energy_ev-143002.76308
PM7_Dipole_Debye6.98909
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.697
PM7_LUMO_Energy_ev-0.453
PM7_COSMO_Area_square_ang836.35
PM7_COSMO_Volue_cubic_ang1214.05
PM7_Electron_Affinity_ev0.453
PM7_Ionization_Energy_ev9.697
PM7_Energy_Gap_ev9.244
PM7_Global_Hardness_ev4.622
PM7_Global_Softness_ev0.2163565556036348
PM7_Chemical_Potential_ev-5.075
PM7_Electronigativity_ev5.075
PM7_Back_Donation_Energy_ev-1.1555
PM7_Electrophilicity_ev2.7861991562094333
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-octadecoxy-ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILESC(=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=C/CCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C47H87O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(48)58-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)38-56-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,40,42-47,49-53H,3-10,12,14-16,18,20-21,23,25-39H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C47H87O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(48)58-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)38-56-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,40,42-47,49-53H,3-10,12,14-16,18,20-21,23,25-39H2,1-2H3,(H,54,55)/b13-11-,19-17-,24-22-/t40-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:14,15,21,22,26,27,23,30,18,31,5,32,3,33,16,34,1,35,2,36,17,4,37,6,38,19,39,24,40,28,41,29,42,25,43,20,44,45,46,47,7,8,9,10,11,12,13,48,50,51,52,53,54,49,55,58,59,56,57,60/E:(43,44)(45,46)(50,51)(52,53)(54,55)/F:14,15,21,22,26,27,23,30,18,31,5,32,3,33,16,34,1,35,2,36,17,4,37,6,38,19,39,24,40,28,41,29,42,25,43,20,44,45,46,47,7,8,9,10,11,12,13,48,50,51,52,53,54,55,49,58,59,56,57,60/E:(43,44)(45,46)(50,51)(52,53)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s8;s8;s9;s10;s11s12;;;s1s3;s2s4;s5;s6;s7;s14;s15;s18;s19;s20;s21s23;s22;s24;s25s28;s27;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;;;s45s46;d7;;s8;s9;s10;s11;s12;;s7s47;s13;s44s45;s46;d49s55s57s59;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;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:7.7528,-3.8801,0;8.093,-2.9397,0;5.7839,-4.2313,0;6.8044,-1.4102,0;5.4437,-5.1716,0;7.1446,-.4698,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.5214,-6.0496,0;16.3013,18.3587,0;6.7683,-4.0557,0;7.4487,-2.1749,0;4.4592,-5.3472,0;6.5003,.295,0;3.2788,4.1189,0;1.5058,-5.874,0;15.5365,17.7144,0;3.4748,-5.5228,0;5.856,1.0598,0;3.9231,3.3541,0;2.4903,-5.6984,0;14.7718,17.0701,0;5.2117,1.8245,0;4.5674,2.5893,0;14.007,16.4258,0;13.2422,15.7815,0;12.4774,15.1372,0;11.7126,14.4929,0;10.9479,13.8487,0;10.1831,13.2044,0;9.4183,12.5601,0;8.6535,11.9158,0;7.8888,11.2715,0;7.124,10.6272,0;6.3592,9.9829,0;5.5944,9.3386,0;4.8296,8.6943,0;4.0649,8.05,0;3.3001,7.4057,0;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;1.65,4.7081,0;-.6443,2.7752,0;2.5353,6.7614,0;-.5238,4.1843,0;-1.2886,3.54,0;8.075,-4.2625,0;8.5852,-2.8519,0;5.4617,-3.8489,0;6.3122,-1.498,0;5.7659,-5.554,0;7.6368,-.382,0;-.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;.4336,-5.5573,0;.6092,-6.5418,0;.0292,-6.1373,0;15.9792,18.7411,0;16.6235,17.9763,0;16.6837,18.6809,0;6.6805,-3.5634,0;6.8561,-4.5479,0;7.0663,-2.4971,0;7.8311,-1.8528,0;4.3714,-4.855,0;4.547,-5.8394,0;6.1179,-.0272,0;6.8827,.6171,0;3.6612,4.441,0;2.8964,3.7967,0;1.5936,-6.3662,0;1.4181,-5.3817,0;15.8587,17.332,0;15.2144,18.0968,0;3.387,-5.0306,0;3.5626,-6.015,0;5.4736,.7376,0;6.2384,1.3819,0;4.3055,3.6762,0;3.5407,3.0319,0;2.5781,-6.1906,0;2.4025,-5.2061,0;15.0939,16.6877,0;14.4496,17.4525,0;4.8293,1.5024,0;5.5941,2.1467,0;4.9498,2.9115,0;4.185,2.2672,0;14.3291,16.0434,0;13.6848,16.8082,0;13.5643,15.3991,0;12.9201,16.1639,0;12.7996,14.7549,0;12.1553,15.5196,0;12.0348,14.1106,0;11.3905,14.8753,0;11.27,13.4663,0;10.6257,14.231,0;10.5052,12.822,0;9.8609,13.5868,0;9.7405,12.1777,0;9.0962,12.9425,0;8.9757,11.5334,0;8.3314,12.2982,0;8.2109,10.8891,0;7.5666,11.6539,0;7.4461,10.2448,0;6.8018,11.0096,0;6.6813,9.6005,0;6.0371,10.3653,0;5.9166,8.9562,0;5.2723,9.721,0;5.1518,8.3119,0;4.5075,9.0767,0;4.387,7.6676,0;3.7427,8.4324,0;3.6222,7.0233,0;2.9779,7.7881,0;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;
DuplicatesChEBI186292_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186292_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186292_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186292_s0.sdf