CompChem-Database: details for selected entry

ChEBI186338_s0 (100879)

FormulaC42H77O12P
MW805.04
InChIKeyAQEIFQYSJZJGCS-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms55
Number_Rings1
Number_Bonds132
Rotat_Bonds42
Unbranched_Chain18
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP8.64
logP8.2634
PSA202.25
MR220.646
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-680.16557
PM7_Total_Energy_ev-9922.11819
PM7_Electronic_Energy_ev-133263.686
PM7_Dipole_Debye5.68357
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.301
PM7_LUMO_Energy_ev-0.416
PM7_COSMO_Area_square_ang715.95
PM7_COSMO_Volue_cubic_ang1099.4
PM7_Electron_Affinity_ev0.416
PM7_Ionization_Energy_ev9.301
PM7_Energy_Gap_ev8.885
PM7_Global_Hardness_ev4.4425
PM7_Global_Softness_ev0.22509848058525606
PM7_Chemical_Potential_ev-4.8585
PM7_Electronigativity_ev4.8585
PM7_Back_Donation_Energy_ev-1.110625
PM7_Electrophilicity_ev2.656727321328081
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] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CC/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/C42H77O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(43)53-35(33-51-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-52-55(49,50)54-42-40(47)38(45)37(44)39(46)41(42)48/h9,11,15,17,30,32,35,37-42,44-48H,3-8,10,12-14,16,18-29,31,33-34H2,1-2H3,(H,49,50)/f/h49H
InChI_3D1S/C42H77O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(43)53-35(33-51-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-52-55(49,50)54-42-40(47)38(45)37(44)39(46)41(42)48/h9,11,15,17,30,32,35,37-42,44-48H,3-8,10,12-14,16,18-29,31,33-34H2,1-2H3,(H,49,50)/b11-9-,17-15-,32-30-/t35-,37-,38-,39+,40+,41-,42-/m1/s1
AuxInfo1/1/N:14,15,21,22,23,27,17,31,3,34,1,36,16,38,2,39,4,37,18,35,24,33,28,29,32,25,30,19,26,5,20,6,40,41,42,7,8,9,10,11,12,13,43,45,46,47,48,49,44,50,51,54,52,53,55/E:(38,39)(40,41)(45,46)(47,48)(49,50)/F:14,15,21,22,23,27,17,31,3,34,1,36,16,38,2,39,4,37,18,35,24,33,28,29,32,25,30,19,26,5,20,6,40,41,42,7,8,9,10,11,12,13,43,45,46,47,48,49,50,44,51,54,52,53,55/E:(38,39)(40,41)(45,46)(47,48)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s8;s8;s9;s10;s11s12;;;s1s2;s3;s4;s5;s7;s14;s15;s17s21;s18;s19;s20;s22;s24;s25;s26;s27;s28s30;s29;s31;s33;s34;s35;s36;s37s38;;;s40s41;d7;;s8;s9;s10;s11;s12;;s6s40;s7s42;s13;s41;d44s50s53s54;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;s45;s46;s47;s48;s49;s50;/rC:8.254,-3.1309,0;6.9655,-1.6014,0;7.9139,-4.0713,0;7.3056,-.661,0;2.6413,8.9638,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.2638,-6.7689,0;15.8064,4.2014,0;7.6098,-2.3661,0;8.5582,-4.8361,0;6.6613,.1038,0;3.5816,8.6236,0;2.7956,4.6924,0;7.0286,-6.1246,0;14.866,4.5415,0;7.7934,-5.4804,0;6.017,.8686,0;4.522,8.2834,0;3.4399,3.9277,0;13.9256,4.8817,0;5.3728,1.6333,0;5.4624,7.9433,0;4.0842,3.1629,0;12.9853,5.2219,0;4.7285,2.3981,0;6.4027,7.6031,0;12.0449,5.5621,0;7.3431,7.2629,0;11.1046,5.9022,0;8.2835,6.9227,0;10.1642,6.2424,0;9.2238,6.5826,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;8.7463,-3.0431,0;6.4732,-1.6892,0;7.4216,-4.1591,0;7.7979,-.5732,0;2.5535,9.456,0;1.4063,8.4896,0;-.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;6.586,-7.1513,0;5.9417,-6.3866,0;5.8814,-7.0911,0;15.6363,3.7312,0;15.9765,4.6716,0;16.2766,4.0313,0;7.2274,-2.6883,0;7.9921,-2.044,0;8.8803,-5.2185,0;8.9406,-4.5139,0;6.279,-.2184,0;7.0437,.4259,0;3.4116,8.1534,0;3.7517,9.0938,0;3.178,5.0146,0;2.4132,4.3703,0;6.7065,-5.7423,0;7.3508,-6.507,0;15.0361,5.0117,0;14.6959,4.0714,0;8.1155,-5.8627,0;7.4712,-5.098,0;5.6347,.5464,0;6.3994,1.1907,0;4.3519,7.8132,0;4.6921,8.7536,0;3.8223,4.2498,0;3.0575,3.6055,0;14.0957,5.3519,0;13.7556,4.4115,0;4.9904,1.3112,0;5.7551,1.9555,0;5.2923,7.4731,0;5.6325,8.4134,0;4.4666,3.485,0;3.7018,2.8407,0;13.1554,5.6921,0;12.8152,4.7517,0;4.3461,2.076,0;5.1108,2.7203,0;6.2326,7.1329,0;6.5728,8.0733,0;12.215,6.0322,0;11.8748,5.0919,0;7.173,6.7927,0;7.5132,7.7331,0;11.2746,6.3724,0;10.9345,5.432,0;8.1134,6.4526,0;8.4535,7.3929,0;10.3343,6.7126,0;9.9941,5.7722,0;9.0537,6.1124,0;9.3939,7.0528,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI186338_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186338_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186338_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186338_s0.sdf