CompChem-Database: details for selected entry

ChEBI186148_s0 (100704)

FormulaC48H89O13P
MW905.2
InChIKeyXCWRCJLKOSLVPG-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms151
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds151
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP11.61
logP10.007
PSA219.32
MR250.162
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-773.43478
PM7_Total_Energy_ev-11118.20101
PM7_Electronic_Energy_ev-155445.98092
PM7_Dipole_Debye6.90604
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.629
PM7_LUMO_Energy_ev-0.487
PM7_COSMO_Area_square_ang842.37
PM7_COSMO_Volue_cubic_ang1258.76
PM7_Electron_Affinity_ev0.487
PM7_Ionization_Energy_ev9.629
PM7_Energy_Gap_ev9.142
PM7_Global_Hardness_ev4.571
PM7_Global_Softness_ev0.2187705097352877
PM7_Chemical_Potential_ev-5.058
PM7_Electronigativity_ev5.058
PM7_Back_Donation_Energy_ev-1.14275
PM7_Electrophilicity_ev2.7984427915117043
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] docosanoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=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/C48H89O13P/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/h10,12,16,18,40,43-48,51-55H,3-9,11,13-15,17,19-39H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C48H89O13P/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/h10,12,16,18,40,43-48,51-55H,3-9,11,13-15,17,19-39H2,1-2H3,(H,56,57)/b12-10-,18-16-/t40-,43-,44-,45+,46+,47-,48-/m1/s1
AuxInfo1/1/N:14,13,21,20,26,22,30,16,33,3,35,1,37,15,39,2,41,4,43,45,44,42,40,17,38,36,23,34,27,32,31,28,29,24,25,18,19,46,47,48,5,6,7,8,9,10,11,12,49,50,52,53,54,55,56,51,57,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)(56,57)/F:14,13,21,20,26,22,30,16,33,3,35,1,37,15,39,2,41,4,43,45,44,42,40,17,38,36,23,34,27,32,31,28,29,24,25,18,19,46,47,48,5,6,7,8,9,10,11,12,49,50,52,53,54,55,56,57,51,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)/rA:151cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s1s2;s3;s4;s5;s6;s13;s14;s16s20;s17;s18;s19;s21;s23;s24;s25;s26;s27s29;s28;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s44;;;s46s47;d5;d6;;s7;s8;s9;s10;s11;;s5s46;s6s48;s12;s47;d51s57s60s61;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;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;s47;s48;s52;s53;s54;s55;s56;s57;/rC:8.254,-3.1309,0;6.9655,-1.6014,0;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;17.9369,21.8496,0;7.6098,-2.3661,0;8.5582,-4.8361,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;7.0286,-6.1246,0;17.1721,21.2053,0;7.7934,-5.4804,0;6.017,.8686,0;3.4061,9.6081,0;3.4399,3.9277,0;16.4073,20.561,0;5.3728,1.6333,0;4.1708,10.2524,0;4.0842,3.1629,0;15.6425,19.9167,0;4.7285,2.3981,0;4.9356,10.8966,0;14.8777,19.2725,0;5.7004,11.5409,0;14.113,18.6282,0;6.4652,12.1852,0;13.3482,17.9839,0;7.23,12.8295,0;12.5834,17.3396,0;7.9947,13.4738,0;11.8186,16.6953,0;8.7595,14.1181,0;11.0538,16.051,0;9.5243,14.7624,0;10.2891,15.4067,0;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;6.4732,-1.6892,0;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;17.6147,22.232,0;18.259,21.4672,0;18.3192,22.1718,0;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;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;17.4942,20.8229,0;16.8499,21.5877,0;8.1155,-5.8627,0;7.4712,-5.098,0;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;16.7294,20.1786,0;16.0852,20.9434,0;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;15.9647,19.5344,0;15.3204,20.2991,0;4.3461,2.076,0;5.1108,2.7203,0;4.6135,11.279,0;5.2578,10.5143,0;15.1999,18.8901,0;14.5556,19.6548,0;5.3782,11.9233,0;6.0225,11.1585,0;14.4351,18.2458,0;13.7908,19.0105,0;6.143,12.5676,0;6.7873,11.8028,0;13.6703,17.6015,0;13.026,18.3663,0;6.9078,13.2119,0;7.5521,12.4471,0;12.9056,16.9572,0;12.2613,17.722,0;7.6726,13.8562,0;8.3169,13.0914,0;12.1408,16.3129,0;11.4965,17.0777,0;8.4374,14.5005,0;9.0817,13.7357,0;11.376,15.6686,0;10.7317,16.4334,0;9.2021,15.1448,0;9.8464,14.38,0;10.6112,15.0243,0;9.9669,15.7891,0;.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;
DuplicatesChEBI186148_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186148_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186148_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186148_s0.sdf