CompChem-Database: details for selected entry

ChEBI185656_s0 (100256)

FormulaC48H81O13P
MW897.13
InChIKeyYIHLQGYTJZVKJV-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds143
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP8.58
logP9.111
PSA219.32
MR248.266
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-681.75992
PM7_Total_Energy_ev-11007.30553
PM7_Electronic_Energy_ev-155392.05564
PM7_Dipole_Debye8.28913
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.615
PM7_LUMO_Energy_ev-0.493
PM7_COSMO_Area_square_ang798.76
PM7_COSMO_Volue_cubic_ang1234.35
PM7_Electron_Affinity_ev0.493
PM7_Ionization_Energy_ev9.615
PM7_Energy_Gap_ev9.122
PM7_Global_Hardness_ev4.561
PM7_Global_Softness_ev0.21925016443762332
PM7_Chemical_Potential_ev-5.054
PM7_Electronigativity_ev5.054
PM7_Back_Donation_Energy_ev-1.14025
PM7_Electrophilicity_ev2.8001442666082
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] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=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/C48H81O13P/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/h10-13,16-19,21-22,25-26,40,43-48,51-55H,3-9,14-15,20,23-24,27-39H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C48H81O13P/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/h10-13,16-19,21-22,25-26,40,43-48,51-55H,3-9,14-15,20,23-24,27-39H2,1-2H3,(H,56,57)/b12-10-,13-11-,18-16-,19-17-,22-21-,26-25-/t40-,43-,44-,45+,46+,47-,48-/m1/s1
AuxInfo1/1/N:22,21,34,33,41,35,36,29,27,11,9,7,5,26,24,8,3,12,1,23,2,4,25,30,6,10,38,28,43,37,45,42,44,39,40,31,32,46,47,48,13,14,15,16,17,18,19,20,49,50,52,53,54,55,56,51,57,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)(56,57)/F:22,21,34,33,41,35,36,29,27,11,9,7,5,26,24,8,3,12,1,23,2,4,25,30,6,10,38,28,43,37,45,42,44,39,40,31,32,46,47,48,13,14,15,16,17,18,19,20,49,50,52,53,54,55,56,57,51,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;s15;s15;s16;s17;s18s19;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s21;s22;s29s33;s27;s28;s30;s31;s32;s34s36;s37s39;s38;s40;s43s44;;;s46s47;d13;d14;;s15;s16;s17;s18;s19;;s13s46;s14s48;s20;s47;d51s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;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:11.405,14.0821,0;9.8755,12.7935,0;12.3454,13.7419,0;8.9351,13.1336,0;13.8749,15.0305,0;7.4055,11.8451,0;8.254,-3.1309,0;6.9655,-1.6014,0;14.8153,14.6903,0;6.4652,12.1852,0;7.9139,-4.0713,0;7.3056,-.661,0;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;18.6392,17.9118,0;10.6402,13.4378,0;13.1102,14.3862,0;8.1703,12.4894,0;7.6098,-2.3661,0;15.5801,15.3346,0;5.7004,11.5409,0;8.5582,-4.8361,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;7.0286,-6.1246,0;17.8744,17.2675,0;7.7934,-5.4804,0;16.3449,15.9789,0;4.9356,10.8966,0;6.017,.8686,0;3.4061,9.6081,0;3.4399,3.9277,0;17.1096,16.6232,0;4.1708,10.2524,0;5.3728,1.6333,0;4.0842,3.1629,0;4.7285,2.3981,0;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;11.3172,14.5743,0;9.9632,12.3012,0;12.4332,13.2497,0;8.8473,13.6259,0;13.7871,15.5227,0;7.4933,11.3528,0;8.7463,-3.0431,0;6.4732,-1.6892,0;14.9031,14.1981,0;6.3774,12.6775,0;7.4216,-4.1591,0;7.7979,-.5732,0;-.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;18.317,18.2942,0;18.9613,17.5294,0;19.0216,18.2339,0;10.9624,13.0554,0;10.3181,13.8202,0;12.788,14.7686,0;13.4323,14.0038,0;8.4925,12.107,0;7.8482,12.8717,0;7.2274,-2.6883,0;7.9921,-2.044,0;15.2579,15.717,0;15.9022,14.9522,0;6.0225,11.1585,0;5.3782,11.9233,0;8.8803,-5.2185,0;8.9406,-4.5139,0;6.279,-.2184,0;7.0437,.4259,0;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;18.1966,16.8851,0;17.5523,17.6499,0;8.1155,-5.8627,0;7.4712,-5.098,0;16.0227,16.3613,0;16.667,15.5965,0;5.2578,10.5143,0;4.6135,11.279,0;5.6347,.5464,0;6.3994,1.1907,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;17.4318,16.2408,0;16.7875,17.0056,0;4.493,9.87,0;3.8487,10.6347,0;4.9904,1.3112,0;5.7551,1.9555,0;4.4666,3.485,0;3.7018,2.8407,0;4.3461,2.076,0;5.1108,2.7203,0;.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;
DuplicatesChEBI185656_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185656_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185656_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185656_s0.sdf