CompChem-Database: details for selected entry

ChEBI191649_s0 (105424)

FormulaC41H76O16P2
MW886.99
InChIKeyDEQQATKVNVJGLU-DAWBCHEYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms59
Number_Rings1
Number_Bonds135
Rotat_Bonds45
Unbranched_Chain15
Chiral_Centers7
ONatoms16
HB_Donor7
HB_Acceptor11
OpenEye_HB_Donors7
OpenEye_HB_Acceptors8
Lipinski_HB_Donors7
Lipinski_HB_Acceptors16
Lipinski_Violations4
XLogP30
XLogP7.39
logP7.3933
PSA275.66
MR227.424
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-937.51007
PM7_Total_Energy_ev-11146.36039
PM7_Electronic_Energy_ev-154550.33933
PM7_Dipole_Debye3.62297
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.604
PM7_LUMO_Energy_ev-0.877
PM7_COSMO_Area_square_ang752.74
PM7_COSMO_Volue_cubic_ang1154.85
PM7_Electron_Affinity_ev0.877
PM7_Ionization_Energy_ev9.604
PM7_Energy_Gap_ev8.727
PM7_Global_Hardness_ev4.3635
PM7_Global_Softness_ev0.22917382834880257
PM7_Chemical_Potential_ev-5.2405
PM7_Electronigativity_ev5.2405
PM7_Back_Donation_Energy_ev-1.090875
PM7_Electrophilicity_ev3.146882118712043
OPENEYE_Name[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[hydroxy-[(1~{S},2~{S},3~{S},4~{R},5~{R},6~{R})-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-hexadec-9-enoate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCC)CCCCCC
Canonical_SMILESCCCCCC/C=CCCCCCCCC(=O)OC[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)OP(=O)(O)O)O)O
InChI1/C41H76O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h13-16,33,36-41,44-47H,3-12,17-32H2,1-2H3,(H,51,52)(H2,48,49,50)/f/h48-49,51H
InChI_3D1S/C41H76O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h13-16,33,36-41,44-47H,3-12,17-32H2,1-2H3,(H,51,52)(H2,48,49,50)/b15-13-,16-14-/t33-,36+,37-,38+,39-,40-,41+/m1/s1
AuxInfo1/1/N:13,14,21,22,29,30,31,32,23,24,15,16,1,2,3,4,17,18,25,26,33,34,37,38,35,36,27,28,19,20,39,40,41,5,6,7,8,9,10,11,12,42,43,46,47,48,49,44,50,51,45,52,53,57,54,55,56,58,59/E:(48,49,50)(51,52)/F:13,14,21,22,29,30,31,32,23,24,15,16,1,2,3,4,17,18,25,26,33,34,37,38,35,36,27,28,19,20,39,40,41,5,6,7,8,9,10,11,12,42,43,46,47,48,49,50,51,44,52,45,53,57,54,55,56,58,59/E:(48,49)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;;s8s10;s9s10;;;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s29;s24s30;s25;s26;s27;s28;s33s35;s34s36;;;s39s40;d5;d6;;;s7;s8;s9;s10;;;;s5s39;s6s41;s11;s12;s40;d44s50s51s55;d45s52s56s57;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;s46;s47;s48;s49;s50;s51;s52;/rC:9.4183,12.5601,0;7.4487,-2.1749,0;8.4779,12.9002,0;7.7889,-1.2346,0;2.3597,7.7459,0;2.6345,4.8836,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;14.007,16.4258,0;1.5419,-3.2285,0;10.1831,13.2044,0;6.4642,-2.3505,0;7.7132,12.2559,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;13.2422,15.7815,0;2.5264,-3.0529,0;10.9479,13.8487,0;5.4798,-2.5261,0;6.9484,11.6116,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;12.4774,15.1372,0;3.5108,-2.8773,0;11.7126,14.4929,0;4.4953,-2.7017,0;6.1836,10.9674,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;5.4188,10.3231,0;5.2117,1.8245,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;3.8224,1.0156,0;-2.0534,2.8957,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;3.0101,-.1421,0;2.6648,1.8279,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;1.8525,.6702,0;-.6443,2.7752,0;-.5238,4.1843,0;2.8375,.8429,0;-1.2886,3.54,0;9.5061,12.0678,0;7.7708,-2.5573,0;8.3902,13.3925,0;8.2811,-1.1468,0;-1.36,.5838,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;13.6848,16.8082,0;14.3291,16.0434,0;14.3894,16.748,0;1.6297,-3.7207,0;1.4541,-2.7362,0;1.0497,-3.3163,0;9.8609,13.5867,0;10.5052,12.822,0;6.3764,-1.8583,0;6.552,-2.8428,0;8.0353,11.8736,0;7.391,12.6383,0;6.7622,-.792,0;7.5269,-.1477,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;13.5644,15.3991,0;12.9201,16.1639,0;2.4386,-2.5606,0;2.6142,-3.5451,0;10.6257,14.231,0;11.27,13.4663,0;5.392,-2.0339,0;5.5675,-3.0184,0;7.2705,11.2293,0;6.6262,11.994,0;6.1179,-.0272,0;6.8827,.6171,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;12.7996,14.7548,0;12.1553,15.5196,0;3.5986,-3.3695,0;3.423,-2.3851,0;11.3905,14.8753,0;12.0348,14.1106,0;4.4075,-2.2095,0;4.5831,-3.1939,0;6.5058,10.585,0;5.8615,11.3497,0;5.4736,.7376,0;6.2384,1.3819,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;5.741,9.9407,0;5.0967,10.7055,0;4.8293,1.5024,0;5.5941,2.1467,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.1526,3.5291,0;3.4798,-.3135,0;2.1951,1.9993,0;-2.4251,4.2169,0;
DuplicatesChEBI191649_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191649_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191649_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191649_s0.sdf