CompChem-Database: details for selected entry

ChEBI187335_s0 (101765)

FormulaC43H77O12P
MW817.05
InChIKeyROHRDVFYPAKHLE-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms56
Number_Rings1
Number_Bonds133
Rotat_Bonds42
Unbranched_Chain18
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP8.4
logP8.0819
PSA202.25
MR224.979
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-654.21561
PM7_Total_Energy_ev-10044.13152
PM7_Electronic_Energy_ev-130350.03556
PM7_Dipole_Debye7.7657
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.581
PM7_LUMO_Energy_ev-0.445
PM7_COSMO_Area_square_ang771.98
PM7_COSMO_Volue_cubic_ang1110.83
PM7_Electron_Affinity_ev0.445
PM7_Ionization_Energy_ev9.581
PM7_Energy_Gap_ev9.136
PM7_Global_Hardness_ev4.568
PM7_Global_Softness_ev0.21891418563922943
PM7_Chemical_Potential_ev-5.013
PM7_Electronigativity_ev5.013
PM7_Back_Donation_Energy_ev-1.142
PM7_Electrophilicity_ev2.750675240805604
OPENEYE_Name[(1~{R})-1-(hexadecoxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCC/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/C43H77O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(44)54-36(34-52-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49/h5,7,11,13,17,19,22,24,36,38-43,45-49H,3-4,6,8-10,12,14-16,18,20-21,23,25-35H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C43H77O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(44)54-36(34-52-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49/h5,7,11,13,17,19,22,24,36,38-43,45-49H,3-4,6,8-10,12,14-16,18,20-21,23,25-35H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-22-/t36-,38-,39-,40+,41+,42-,43-/m1/s1
AuxInfo1/1/N:16,17,21,24,7,27,5,28,19,29,3,30,1,31,18,32,2,33,4,20,34,6,35,8,36,22,37,25,38,26,39,23,40,41,42,43,9,10,11,12,13,14,15,44,46,47,48,49,50,45,51,54,55,52,53,56/E:(39,40)(41,42)(46,47)(48,49)(50,51)/F:16,17,21,24,7,27,5,28,19,29,3,30,1,31,18,32,2,33,4,20,34,6,35,8,36,22,37,25,38,26,39,23,40,41,42,43,9,10,11,12,13,14,15,44,46,47,48,49,50,51,45,54,55,52,53,56/E:(39,40)(41,42)(46,47)(48,49)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s10;s10;s11;s12;s13s14;;;s1s2;s3s5;s4s6;s7s16;s8;s9;s17;s22;s23s25;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;;;s41s42;d9;;s10;s11;s12;s13;s14;;s9s43;s15;s40s41;s42;d45s51s53s55;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;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;s46;s47;s48;s49;s50;s51;/rC:7.7528,-3.8801,0;6.4642,-2.3505,0;8.7373,-3.7045,0;6.8044,-1.4102,0;8.6168,-5.1136,0;5.5158,.1194,0;8.7924,-6.098,0;5.856,1.0598,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;7.2628,-7.3866,0;14.7718,17.0701,0;7.1085,-3.1153,0;9.3816,-4.4693,0;6.1601,-.6454,0;8.0276,-6.7423,0;5.2117,1.8245,0;3.2788,4.1189,0;14.007,16.4258,0;4.5674,2.5893,0;3.9231,3.3541,0;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;7.5827,-4.3503,0;5.972,-2.4383,0;8.9074,-3.2343,0;7.2966,-1.3224,0;8.1466,-4.9435,0;5.0236,.0316,0;9.2626,-6.2681,0;6.3482,1.1475,0;-.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;6.9407,-7.0042,0;7.585,-7.769,0;6.8804,-7.7088,0;14.4496,17.4525,0;15.0939,16.6877,0;15.1541,17.3923,0;6.7261,-3.4375,0;7.4909,-2.7932,0;9.7037,-4.8517,0;9.764,-4.1471,0;5.7777,-.9675,0;6.5425,-.3232,0;7.7054,-6.3599,0;8.3497,-7.1247,0;4.8293,1.5024,0;5.5941,2.1467,0;3.6612,4.441,0;2.8964,3.7967,0;14.3291,16.0434,0;13.6848,16.8082,0;4.185,2.2672,0;4.9498,2.9115,0;4.3055,3.6762,0;3.5407,3.0319,0;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;
DuplicatesChEBI187335_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187335_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187335_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187335_s0.sdf