CompChem-Database: details for selected entry

ChEBI186339_s0 (100880)

FormulaC48H85O13P
MW901.17
InChIKeyQEEIVUVFTGXLAH-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds147
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.89
logP9.559
PSA219.32
MR249.214
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-725.30315
PM7_Total_Energy_ev-11062.67576
PM7_Electronic_Energy_ev-158328.84269
PM7_Dipole_Debye6.94709
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.587
PM7_LUMO_Energy_ev-0.48
PM7_COSMO_Area_square_ang786.28
PM7_COSMO_Volue_cubic_ang1279.92
PM7_Electron_Affinity_ev0.48
PM7_Ionization_Energy_ev9.587
PM7_Energy_Gap_ev9.107
PM7_Global_Hardness_ev4.5535
PM7_Global_Softness_ev0.21961128802020424
PM7_Chemical_Potential_ev-5.0335
PM7_Electronigativity_ev5.0335
PM7_Back_Donation_Energy_ev-1.138375
PM7_Electrophilicity_ev2.7820492203799274
OPENEYE_Name[(2~{R})-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[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/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,40,43-48,51-55H,3-9,14-15,20-39H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,40,43-48,51-55H,3-9,14-15,20-39H2,1-2H3,(H,56,57)/b12-10-,13-11-,18-16-,19-17-/t40-,43-,44-,45+,46+,47-,48-/m1/s1
AuxInfo1/1/N:18,17,28,27,35,29,30,21,22,5,6,1,2,19,20,3,4,7,8,24,32,37,41,23,43,45,31,44,36,42,40,38,39,33,34,25,26,46,47,48,9,10,11,12,13,14,15,16,49,50,52,53,54,55,56,51,57,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)(56,57)/F:18,17,28,27,35,29,30,21,22,5,6,1,2,19,20,3,4,7,8,24,32,37,41,23,43,45,31,44,36,42,40,38,39,33,34,25,26,46,47,48,9,10,11,12,13,14,15,16,49,50,52,53,54,55,56,57,51,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;s11;s11;s12;s13;s14s15;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s17;s18;s21s27;s22;s23;s24;s25;s26;s28s30;s31;s32;s33;s34;s36s39;s37;s38;s41;s42;s43s44;;;s46s47;d9;d10;;s11;s12;s13;s14;s15;;s9s46;s10s48;s16;s47;d51s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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;s52;s53;s54;s55;s56;s57;/rC:8.254,-3.1309,0;13.5238,16.9994,0;6.9655,-1.6014,0;11.9942,15.7108,0;7.9139,-4.0713,0;14.4641,16.6592,0;7.3056,-.661,0;11.0538,16.051,0;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;18.288,19.8807,0;7.6098,-2.3661,0;12.759,16.3551,0;8.5582,-4.8361,0;15.2289,17.3035,0;6.6613,.1038,0;10.2891,15.4067,0;2.6413,8.9638,0;2.7956,4.6924,0;7.0286,-6.1246,0;17.5232,19.2364,0;7.7934,-5.4804,0;15.9937,17.9478,0;6.017,.8686,0;9.5243,14.7624,0;3.4061,9.6081,0;3.4399,3.9277,0;16.7585,18.5921,0;5.3728,1.6333,0;8.7595,14.1181,0;4.1708,10.2524,0;4.0842,3.1629,0;4.7285,2.3981,0;7.9947,13.4738,0;4.9356,10.8966,0;7.23,12.8295,0;5.7004,11.5409,0;6.4652,12.1852,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;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;13.436,17.4916,0;6.4732,-1.6892,0;12.082,15.2186,0;7.4216,-4.1591,0;14.5519,16.167,0;7.7979,-.5732,0;10.9661,16.5432,0;-.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;17.9659,20.2631,0;18.6102,19.4983,0;18.6704,20.2028,0;7.2274,-2.6883,0;7.9921,-2.044,0;13.0811,15.9727,0;12.4368,16.7375,0;8.8803,-5.2185,0;8.9406,-4.5139,0;14.9068,17.6859,0;15.5511,16.9211,0;6.279,-.2184,0;7.0437,.4259,0;10.6112,15.0243,0;9.9669,15.7891,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;6.7065,-5.7423,0;7.3508,-6.507,0;17.8454,18.854,0;17.2011,19.6188,0;8.1155,-5.8627,0;7.4712,-5.098,0;15.6715,18.3302,0;16.3158,17.5654,0;5.6347,.5464,0;6.3994,1.1907,0;9.8464,14.38,0;9.2021,15.1448,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;17.0806,18.2097,0;16.4363,18.9745,0;4.9904,1.3112,0;5.7551,1.9555,0;9.0817,13.7357,0;8.4374,14.5005,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;4.3461,2.076,0;5.1108,2.7203,0;8.3169,13.0914,0;7.6726,13.8562,0;4.6135,11.279,0;5.2578,10.5143,0;7.5521,12.4471,0;6.9078,13.2119,0;5.3782,11.9233,0;6.0225,11.1585,0;6.7873,11.8028,0;6.143,12.5676,0;.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;
DuplicatesChEBI186339_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186339_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186339_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186339_s0.sdf