CompChem-Database: details for selected entry

ChEBI185750_s0_p0 (100350)

FormulaC47H79O13P
MW883.11
InChIKeyLGAKJRNDBCRGAC-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms61
Number_Rings1
Number_Bonds140
Rotat_Bonds44
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP8.09
logP8.7209
PSA219.32
MR243.459
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-677.19582
PM7_Total_Energy_ev-10857.32037
PM7_Electronic_Energy_ev-153561.24718
PM7_Dipole_Debye1.71289
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.399
PM7_LUMO_Energy_ev-0.509
PM7_COSMO_Area_square_ang764.95
PM7_COSMO_Volue_cubic_ang1218.95
PM7_Electron_Affinity_ev0.509
PM7_Ionization_Energy_ev9.399
PM7_Energy_Gap_ev8.89
PM7_Global_Hardness_ev4.445
PM7_Global_Softness_ev0.2249718785151856
PM7_Chemical_Potential_ev-4.954
PM7_Electronigativity_ev4.954
PM7_Back_Donation_Energy_ev-1.11125
PM7_Electrophilicity_ev2.760642969628796
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C47H79O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,39,42-47,50-54H,3-5,7,9-10,15-16,20,24-38H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,39,42-47,50-54H,3-5,7,9-10,15-16,20,24-38H2,1-2H3,(H,55,56)/b8-6-,13-11-,14-12-,19-17-,21-18-,23-22-/t39-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:22,21,33,27,39,9,34,5,28,23,10,1,6,2,25,24,3,7,4,26,11,8,12,30,29,36,35,41,40,44,42,43,37,38,31,32,45,46,47,13,14,15,16,17,18,19,20,48,49,51,52,53,54,55,50,56,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)(55,56)/F:22,21,33,27,39,9,34,5,28,23,10,1,6,2,25,24,3,7,4,26,11,8,12,30,29,36,35,41,40,44,42,43,37,38,31,32,45,46,47,13,14,15,16,17,18,19,20,48,49,51,52,53,54,55,56,50,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;s15;s15;s16;s17;s18s19;;;s1s5;s2s7;s3s6;s4s8;s9s21;s10;s12;s11;s13;s14;s22;s28;s29;s30;s31;s32;s33s34;s35;s36;s37s40;s38;s41s43;;;s45s46;d13;d14;;s15;s16;s17;s18;s19;;s13s45;s14s47;s20;s46;d50s56s59s60;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;s51;s52;s53;s54;s55;s56;/rC:7.9139,-4.0713,0;8.254,-3.1309,0;10.6402,13.4378,0;9.6999,13.7779,0;9.2025,-5.6008,0;12.1698,14.7264,0;6.9655,-1.6014,0;8.1703,12.4894,0;10.1869,-5.4253,0;13.1102,14.3862,0;7.3056,-.661,0;7.23,12.8295,0;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;11.4755,-6.9548,0;16.934,17.6077,0;8.5582,-4.8361,0;7.6098,-2.3661,0;11.405,14.0821,0;8.9351,13.1336,0;10.8312,-6.19,0;13.8749,15.0305,0;6.4652,12.1852,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;16.1693,16.9634,0;14.6397,15.6748,0;5.7004,11.5409,0;6.017,.8686,0;3.4061,9.6081,0;3.4399,3.9277,0;15.4045,16.3191,0;4.9356,10.8966,0;5.3728,1.6333,0;4.1708,10.2524,0;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;7.4216,-4.1591,0;8.7463,-3.0431,0;10.728,12.9455,0;9.6121,14.2702,0;9.0324,-6.071,0;12.082,15.2186,0;6.4732,-1.6892,0;8.2581,11.9971,0;10.357,-4.9551,0;13.1979,13.894,0;7.7979,-.5732,0;7.1422,13.3218,0;-.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;11.0931,-7.277,0;11.8579,-6.6327,0;11.7977,-7.3372,0;16.6119,17.99,0;17.2562,17.2253,0;17.3164,17.9298,0;8.1758,-5.1582,0;8.9406,-4.5139,0;7.2274,-2.6883,0;7.9921,-2.044,0;11.0829,14.4645,0;11.7272,13.6997,0;9.2572,12.7513,0;8.6129,13.516,0;10.4488,-6.5122,0;11.2136,-5.8679,0;13.5528,15.4129,0;14.1971,14.6481,0;6.7873,11.8028,0;6.143,12.5676,0;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;16.4914,16.581,0;15.8471,17.3457,0;14.3176,16.0572,0;14.9619,15.2924,0;6.0225,11.1585,0;5.3782,11.9233,0;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;15.7266,15.9367,0;15.0823,16.7015,0;5.2578,10.5143,0;4.6135,11.279,0;4.9904,1.3112,0;5.7551,1.9555,0;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;.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;
DuplicatesChEBI185750_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185750_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185750_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185750_s0_p0.sdf