CompChem-Database: details for selected entry

ChEBI187531_s0_p0 (101947)

FormulaC49H85O12P
MW897.18
InChIKeyCPWBMXQIYVQUOY-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds147
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP10.06
logP9.9745
PSA202.25
MR252.873
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-630.26381
PM7_Total_Energy_ev-10888.33356
PM7_Electronic_Energy_ev-151293.32015
PM7_Dipole_Debye6.45263
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.595
PM7_LUMO_Energy_ev-0.335
PM7_COSMO_Area_square_ang850.72
PM7_COSMO_Volue_cubic_ang1270.65
PM7_Electron_Affinity_ev0.335
PM7_Ionization_Energy_ev9.595
PM7_Energy_Gap_ev9.26
PM7_Global_Hardness_ev4.63
PM7_Global_Softness_ev0.2159827213822894
PM7_Chemical_Potential_ev-4.965
PM7_Electronigativity_ev4.965
PM7_Back_Donation_Energy_ev-1.1575
PM7_Electrophilicity_ev2.6621193304535637
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-octadecoxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/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/C49H85O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(50)60-42(41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55)40-58-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,42,44-49,51-55H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-41H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C49H85O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(50)60-42(41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55)40-58-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,42,44-49,51-55H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-41H2,1-2H3,(H,56,57)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-/t42-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:20,21,27,30,11,31,9,32,25,33,7,34,5,35,23,36,3,37,1,38,22,2,4,24,39,6,40,8,41,26,42,10,43,12,44,28,45,29,46,47,48,49,13,14,15,16,17,18,19,50,52,53,54,55,56,51,57,60,61,58,59,62/E:(45,46)(47,48)(52,53)(54,55)(56,57)/F:20,21,27,30,11,31,9,32,25,33,7,34,5,35,23,36,3,37,1,38,22,2,4,24,39,6,40,8,41,26,42,10,43,12,44,28,45,29,46,47,48,49,13,14,15,16,17,18,19,50,52,53,54,55,56,57,51,60,61,58,59,62/E:(45,46)(47,48)(52,53)(54,55)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;s14;s14;s15;s16;s17s18;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s20;s12;s13s28;s21;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;;;s47s48;d13;;s14;s15;s16;s17;s18;;s13s49;s19;s46s47;s48;d51s57s59s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;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;s48;s49;s52;s53;s54;s55;s56;s57;/rC:7.5331,-3.4114,0;6.124,-3.2909,0;8.4735,-3.7516,0;6.4642,-2.3505,0;8.8247,-5.7205,0;5.1756,-.821,0;9.765,-6.0606,0;5.5158,.1194,0;10.1162,-8.0296,0;4.2272,1.6489,0;11.0566,-8.3697,0;4.5674,2.5893,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;11.4077,-10.3387,0;16.3013,18.3587,0;6.7683,-4.0557,0;8.6491,-4.736,0;5.8199,-1.5858,0;9.9406,-7.0451,0;4.8715,.8842,0;11.2321,-9.3542,0;3.9231,3.3541,0;3.2788,4.1189,0;15.5365,17.7144,0;14.7718,17.0701,0;14.007,16.4258,0;13.2422,15.7815,0;12.4774,15.1372,0;11.7126,14.4929,0;10.9479,13.8487,0;10.1831,13.2044,0;9.4183,12.5601,0;8.6535,11.9158,0;7.8888,11.2715,0;7.124,10.6272,0;6.3592,9.9829,0;5.5944,9.3386,0;4.8296,8.6943,0;4.0649,8.05,0;3.3001,7.4057,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;1.65,4.7081,0;-.6443,2.7752,0;2.5353,6.7614,0;-.5238,4.1843,0;-1.2886,3.54,0;7.4453,-2.9191,0;5.6318,-3.3787,0;8.8559,-3.4294,0;6.9564,-2.2627,0;8.4423,-6.0426,0;4.6834,-.9088,0;10.1474,-5.7385,0;6.008,.2072,0;9.7338,-8.3517,0;3.735,1.5612,0;11.4389,-8.0476,0;5.0596,2.6771,0;-.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;10.9155,-10.4265,0;11.9,-10.2509,0;11.4955,-10.8309,0;15.9792,18.7411,0;16.6235,17.9763,0;16.6837,18.6809,0;6.386,-4.3778,0;7.0905,-4.4381,0;8.1568,-4.8238,0;9.1413,-4.6482,0;5.4375,-1.9079,0;6.2023,-1.2636,0;9.4484,-7.1329,0;10.4328,-6.9573,0;4.4891,.562,0;5.2539,1.2063,0;10.7399,-9.442,0;11.7244,-9.2664,0;3.5407,3.0319,0;4.3055,3.6762,0;3.6612,4.441,0;2.8964,3.7967,0;15.8587,17.332,0;15.2144,18.0968,0;15.0939,16.6877,0;14.4496,17.4525,0;14.3291,16.0434,0;13.6848,16.8082,0;13.5643,15.3991,0;12.9201,16.1639,0;12.7996,14.7549,0;12.1553,15.5196,0;12.0348,14.1106,0;11.3905,14.8753,0;11.27,13.4663,0;10.6257,14.231,0;10.5052,12.822,0;9.8609,13.5868,0;9.7405,12.1777,0;9.0962,12.9425,0;8.9757,11.5334,0;8.3314,12.2982,0;8.2109,10.8891,0;7.5666,11.6539,0;7.4461,10.2448,0;6.8018,11.0096,0;6.6813,9.6005,0;6.0371,10.3653,0;5.9166,8.9562,0;5.2723,9.721,0;5.1518,8.3119,0;4.5075,9.0767,0;4.387,7.6676,0;3.7427,8.4324,0;3.6222,7.0233,0;2.9779,7.7881,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
DuplicatesChEBI187531_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187531_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187531_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187531_s0_p0.sdf