CompChem-Database: details for selected entry

ChEBI184886_s0 (99572)

FormulaC40H73O13P
MW792.98
InChIKeyHXHUJOHENFZZAX-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms54
Number_Rings1
Number_Bonds127
Rotat_Bonds41
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP7.65
logP6.8862
PSA219.32
MR211.706
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-734.15105
PM7_Total_Energy_ev-9918.4866
PM7_Electronic_Energy_ev-133115.55665
PM7_Dipole_Debye8.23517
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.859
PM7_LUMO_Energy_ev-0.47
PM7_COSMO_Area_square_ang698.84
PM7_COSMO_Volue_cubic_ang1091.03
PM7_Electron_Affinity_ev0.47
PM7_Ionization_Energy_ev9.859
PM7_Energy_Gap_ev9.389
PM7_Global_Hardness_ev4.6945
PM7_Global_Softness_ev0.2130152305889871
PM7_Chemical_Potential_ev-5.1645
PM7_Electronigativity_ev5.1645
PM7_Back_Donation_Energy_ev-1.173625
PM7_Electrophilicity_ev2.840777532218554
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/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/C40H73O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h11,13,16-17,32,35-40,43-47H,3-10,12,14-15,18-31H2,1-2H3,(H,48,49)/f/h48H
InChI_3D1S/C40H73O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h11,13,16-17,32,35-40,43-47H,3-10,12,14-15,18-31H2,1-2H3,(H,48,49)/b13-11-,17-16-/t32-,35-,36-,37+,38+,39-,40-/m1/s1
AuxInfo1/1/N:13,14,20,21,26,27,22,31,16,34,3,36,1,37,15,2,4,17,23,35,28,33,32,29,30,24,25,18,19,38,39,40,5,6,7,8,9,10,11,12,41,42,44,45,46,47,48,43,49,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)(48,49)/F:13,14,20,21,26,27,22,31,16,34,3,36,1,37,15,2,4,17,23,35,28,33,32,29,30,24,25,18,19,38,39,40,5,6,7,8,9,10,11,12,41,42,44,45,46,47,48,49,43,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s1s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20s22;s21;s23;s24;s25;s27;s28s30;s29;s31;s33;s34;s35s36;;;s38s39;d5;d6;;s7;s8;s9;s10;s11;;s5s38;s6s40;s12;s39;d43s49s52s53;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;s44;s45;s46;s47;s48;s49;/rC:8.7373,-3.7045,0;7.4487,-2.1749,0;9.7217,-3.5289,0;7.7889,-1.2346,0;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;12.9432,-7.3528,0;11.5371,15.4774,0;8.093,-2.9397,0;10.366,-4.2937,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;12.2989,-6.588,0;10.7723,14.8331,0;11.0103,-5.0585,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;11.6546,-5.8233,0;10.0075,14.1888,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;9.2427,13.5445,0;5.2117,1.8245,0;5.4188,10.3231,0;8.478,12.9002,0;6.1836,10.9674,0;7.7132,12.2559,0;6.9484,11.6116,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-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;8.5672,-4.1747,0;6.9565,-2.2627,0;9.8918,-3.0587,0;8.2811,-1.1468,0;-.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;12.5608,-7.675,0;13.3256,-7.0307,0;13.2653,-7.7352,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;7.7106,-3.2619,0;8.4754,-2.6176,0;9.9836,-4.6158,0;10.7484,-3.9716,0;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;12.6813,-6.2659,0;11.9165,-6.9102,0;10.4501,15.2155,0;11.0944,14.4507,0;10.6279,-5.3806,0;11.3927,-4.7363,0;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;12.037,-5.5011,0;11.2722,-6.1454,0;9.6854,14.5712,0;10.3297,13.8064,0;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;8.9206,13.9269,0;9.5649,13.1621,0;4.8293,1.5024,0;5.5941,2.1467,0;5.0967,10.7055,0;5.741,9.9407,0;8.1558,13.2826,0;8.8001,12.5178,0;5.8615,11.3497,0;6.5058,10.585,0;7.391,12.6383,0;8.0353,11.8736,0;6.6262,11.994,0;7.2705,11.2293,0;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;
DuplicatesChEBI184886_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184886_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184886_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184886_s0.sdf