CompChem-Database: details for selected entry

ChEBI187396_s0 (101821)

FormulaC41H77O12P
MW793.03
InChIKeyYFHCGWCCNIUWKQ-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms54
Number_Rings1
Number_Bonds131
Rotat_Bonds42
Unbranched_Chain18
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP8.8
logP8.0973
PSA202.25
MR216.313
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-694.13118
PM7_Total_Energy_ev-9799.78376
PM7_Electronic_Energy_ev-132115.87582
PM7_Dipole_Debye5.12355
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.406
PM7_LUMO_Energy_ev-0.384
PM7_COSMO_Area_square_ang719.74
PM7_COSMO_Volue_cubic_ang1096.54
PM7_Electron_Affinity_ev0.384
PM7_Ionization_Energy_ev9.406
PM7_Energy_Gap_ev9.022
PM7_Global_Hardness_ev4.511
PM7_Global_Softness_ev0.22168033695411218
PM7_Chemical_Potential_ev-4.895
PM7_Electronigativity_ev4.895
PM7_Back_Donation_Energy_ev-1.12775
PM7_Electrophilicity_ev2.655844047882953
OPENEYE_Name[(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (~{Z})-hexadec-9-enoate
SMILESC(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C41H77O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-50-32-34(33-51-54(48,49)53-41-39(46)37(44)36(43)38(45)40(41)47)52-35(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,29,31,34,36-41,43-47H,3-13,15,17-28,30,32-33H2,1-2H3,(H,48,49)/f/h48H
InChI_3D1S/C41H77O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-50-32-34(33-51-54(48,49)53-41-39(46)37(44)36(43)38(45)40(41)47)52-35(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,29,31,34,36-41,43-47H,3-13,15,17-28,30,32-33H2,1-2H3,(H,48,49)/b16-14-,31-29-/t34-,36-,37-,38+,39+,40-,41-/m1/s1
AuxInfo1/1/N:13,12,19,18,25,24,30,26,33,20,35,14,37,1,38,2,36,15,34,21,32,27,28,31,22,29,16,23,3,17,4,39,40,41,5,6,7,8,9,10,11,42,44,45,46,47,48,43,49,50,53,51,52,54/E:(37,38)(39,40)(44,45)(46,47)(48,49)/F:13,12,19,18,25,24,30,26,33,20,35,14,37,1,38,2,36,15,34,21,32,27,28,31,22,29,16,23,3,17,4,39,40,41,5,6,7,8,9,10,11,42,44,45,46,47,48,49,43,50,53,51,52,54/E:(37,38)(39,40)(44,45)(46,47)/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;s9s10;;;s1;s2;s3;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27s29;s28;s30;s32;s33;s34;s35;s36s37;;;s39s40;d5;;s6;s7;s8;s9;s10;;s4s39;s5s41;s11;s40;d43s49s52s53;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;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;s44;s45;s46;s47;s48;s49;/rC:7.4487,-2.1749,0;7.7889,-1.2346,0;3.1245,8.3902,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5419,-3.2285,0;16.2896,3.6278,0;6.4642,-2.3505,0;7.1446,-.4698,0;4.0649,8.05,0;3.2788,4.1189,0;2.5264,-3.0529,0;15.3492,3.968,0;5.4798,-2.5261,0;6.5003,.295,0;5.0052,7.7098,0;3.9231,3.3541,0;3.5108,-2.8773,0;14.4089,4.3081,0;4.4953,-2.7017,0;5.856,1.0598,0;5.9456,7.3697,0;4.5674,2.5893,0;13.4685,4.6483,0;5.2117,1.8245,0;6.886,7.0295,0;12.5281,4.9885,0;7.8263,6.6893,0;11.5878,5.3286,0;8.7667,6.3492,0;10.6474,5.6688,0;9.707,6.009,0;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;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;7.7708,-2.5573,0;8.2811,-1.1468,0;3.0367,8.8824,0;1.8895,7.916,0;-.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;1.6297,-3.7207,0;1.4541,-2.7362,0;1.0497,-3.3163,0;16.1195,3.1576,0;16.4597,4.098,0;16.7598,3.4577,0;6.3764,-1.8583,0;6.552,-2.8428,0;6.7622,-.792,0;7.5269,-.1477,0;3.8948,7.5798,0;4.2349,8.5202,0;3.6612,4.441,0;2.8964,3.7967,0;2.4386,-2.5606,0;2.6142,-3.5451,0;15.5193,4.4381,0;15.1791,3.4978,0;5.392,-2.0339,0;5.5675,-3.0184,0;6.1179,-.0272,0;6.8827,.6171,0;4.8351,7.2397,0;5.1753,8.18,0;4.3055,3.6762,0;3.5407,3.0319,0;3.5986,-3.3695,0;3.423,-2.3851,0;14.579,4.7783,0;14.2388,3.838,0;4.4075,-2.2095,0;4.5831,-3.1939,0;5.4736,.7376,0;6.2384,1.3819,0;5.7755,6.8995,0;6.1157,7.8399,0;4.9498,2.9115,0;4.185,2.2672,0;13.6386,5.1185,0;13.2984,4.1781,0;4.8293,1.5024,0;5.5941,2.1467,0;6.7159,6.5593,0;7.056,7.4997,0;12.6982,5.4587,0;12.3581,4.5183,0;7.6562,6.2191,0;7.9964,7.1595,0;11.7579,5.7988,0;11.4177,4.8585,0;8.5966,5.879,0;8.9368,6.8193,0;10.8175,6.139,0;10.4773,5.1986,0;9.537,5.5388,0;9.8771,6.4792,0;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;
DuplicatesChEBI187396_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187396_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187396_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187396_s0.sdf