CompChem-Database: details for selected entry

ChEBI183544_s0 (98358)

FormulaC40H75O12P
MW779
InChIKeyTYYNYKICTPHYKL-SSTUQHAPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms53
Number_Rings1
Number_Bonds128
Rotat_Bonds41
Unbranched_Chain18
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP8.31
logP7.7072
PSA202.25
MR211.506
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-687.39808
PM7_Total_Energy_ev-9649.82264
PM7_Electronic_Energy_ev-127708.02478
PM7_Dipole_Debye5.36142
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.21
PM7_LUMO_Energy_ev-0.379
PM7_COSMO_Area_square_ang702.97
PM7_COSMO_Volue_cubic_ang1089.29
PM7_Electron_Affinity_ev0.379
PM7_Ionization_Energy_ev9.21
PM7_Energy_Gap_ev8.831
PM7_Global_Hardness_ev4.4155
PM7_Global_Softness_ev0.22647491790284227
PM7_Chemical_Potential_ev-4.7945
PM7_Electronigativity_ev4.7945
PM7_Back_Donation_Energy_ev-1.103875
PM7_Electrophilicity_ev2.6030155418412413
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})-pentadec-9-enoate
SMILESC(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCC
Canonical_SMILESCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C40H75O12P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-49-31-33(51-34(41)29-27-25-23-21-19-16-14-12-10-8-6-4-2)32-50-53(47,48)52-40-38(45)36(43)35(42)37(44)39(40)46/h12,14,28,30,33,35-40,42-46H,3-11,13,15-27,29,31-32H2,1-2H3,(H,47,48)/f/h47H
InChI_3D1S/C40H75O12P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-49-31-33(51-34(41)29-27-25-23-21-19-16-14-12-10-8-6-4-2)32-50-53(47,48)52-40-38(45)36(43)35(42)37(44)39(40)46/h12,14,28,30,33,35-40,42-46H,3-11,13,15-27,29,31-32H2,1-2H3,(H,47,48)/b14-12-,30-28-/t33-,35-,36-,37+,38+,39-,40-/m1/s1
AuxInfo1/1/N:13,12,19,18,25,24,29,20,32,14,34,1,36,2,37,15,35,33,21,31,26,27,30,22,28,16,23,3,17,4,38,39,40,5,6,7,8,9,10,11,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(36,37)(38,39)(43,44)(45,46)(47,48)/F:13,12,19,18,25,24,29,20,32,14,34,1,36,2,37,15,35,33,21,31,26,27,30,22,28,16,23,3,17,4,38,39,40,5,6,7,8,9,10,11,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(36,37)(38,39)(43,44)(45,46)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;s9s10;;;s1;s2;s3;s5;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s23;s25;s26s28;s27;s29;s31;s32;s33;s34;s35s36;;;s38s39;d5;;s6;s7;s8;s9;s10;;s4s38;s5s40;s11;s39;d42s48s51s52;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;s43;s44;s45;s46;s47;s48;/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;6.4429,-5.6374,0;16.2896,3.6278,0;8.093,-2.9397,0;7.1446,-.4698,0;4.0649,8.05,0;3.2788,4.1189,0;7.2077,-4.9931,0;15.3492,3.968,0;8.7373,-3.7045,0;6.5003,.295,0;5.0052,7.7098,0;3.9231,3.3541,0;7.9725,-4.3488,0;14.4089,4.3081,0;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;6.9565,-2.2627,0;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;6.7651,-6.0198,0;6.1208,-5.255,0;6.0605,-5.9595,0;16.1195,3.1576,0;16.4597,4.098,0;16.7598,3.4577,0;8.4754,-2.6176,0;7.7106,-3.2619,0;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;6.8856,-4.6107,0;7.5299,-5.3755,0;15.5193,4.4381,0;15.1791,3.4978,0;9.0594,-4.0869,0;9.1197,-3.3824,0;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;7.6503,-3.9664,0;8.2946,-4.7312,0;14.579,4.7783,0;14.2388,3.838,0;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;
DuplicatesChEBI183544_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183544_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183544_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183544_s0.sdf