CompChem-Database: details for selected entry

ChEBI186707_s0 (101205)

FormulaC40H71O13P
MW790.97
InChIKeyAVRQLZGTQZROFD-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms125
Number_Heavy_Atoms54
Number_Rings1
Number_Bonds125
Rotat_Bonds40
Unbranched_Chain16
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP6.59
logP6.6622
PSA219.32
MR211.232
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-706.00477
PM7_Total_Energy_ev-9890.65926
PM7_Electronic_Energy_ev-130325.36011
PM7_Dipole_Debye5.5084
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.383
PM7_LUMO_Energy_ev-0.736
PM7_COSMO_Area_square_ang688.75
PM7_COSMO_Volue_cubic_ang1103.17
PM7_Electron_Affinity_ev0.736
PM7_Ionization_Energy_ev9.383
PM7_Energy_Gap_ev8.647
PM7_Global_Hardness_ev4.3235
PM7_Global_Softness_ev0.23129409043598936
PM7_Chemical_Potential_ev-5.0595
PM7_Electronigativity_ev5.0595
PM7_Back_Donation_Energy_ev-1.080875
PM7_Electrophilicity_ev2.960395541806407
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCC
Canonical_SMILESCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI1/C40H71O13P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(41)50-30-32(52-34(42)29-27-25-23-21-18-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h9-12,15-16,32,35-40,43-47H,3-8,13-14,17-31H2,1-2H3,(H,48,49)/f/h48H
InChI_3D1S/C40H71O13P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(41)50-30-32(52-34(42)29-27-25-23-21-18-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h9-12,15-16,32,35-40,43-47H,3-8,13-14,17-31H2,1-2H3,(H,48,49)/b11-9-,12-10-,16-15-/t32-,35-,36-,37+,38+,39-,40-/m1/s1
AuxInfo1/1/N:15,16,24,25,26,28,18,20,3,5,1,6,17,21,2,4,19,29,27,32,33,36,37,34,35,30,31,22,23,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,43,49,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)(48,49)/F:15,16,24,25,26,28,18,20,3,5,1,6,17,21,2,4,19,29,27,32,33,36,37,34,35,30,31,22,23,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,49,43,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s9;s9;s10;s11;s12s13;;;s1s2;s3;s4;s5;s6;s7;s8;s15;s16;s18s24;s19;s20s25;s21;s22;s23;s27;s29;s30;s31;s32s34;s33s35;;;s38s39;d7;d8;;s9;s10;s11;s12;s13;;s7s38;s8s40;s14;s39;d43s49s52s53;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;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:10.4647,14.4222,0;8.9351,13.1336,0;11.405,14.0821,0;7.9947,13.4738,0;6.9655,-1.6014,0;7.3056,-.661,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;12.1074,10.1442,0;3.0276,-2.3037,0;9.6999,13.7779,0;11.5806,13.0976,0;7.23,12.8295,0;5.981,-1.7769,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;11.9318,11.1287,0;4.0121,-2.1281,0;11.7562,12.1131,0;6.4652,12.1852,0;4.9965,-1.9525,0;6.017,.8686,0;3.4061,9.6081,0;3.4399,3.9277,0;5.7004,11.5409,0;5.3728,1.6333,0;4.1708,10.2524,0;4.0842,3.1629,0;4.9356,10.8966,0;4.7285,2.3981,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;10.3769,14.9145,0;9.0229,12.6414,0;11.7874,14.4042,0;7.9069,13.9661,0;7.2876,-1.9838,0;7.7979,-.5732,0;-.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;11.6151,10.0564,0;12.5996,10.232,0;12.1951,9.652,0;2.9398,-1.8115,0;3.1154,-2.7959,0;2.5354,-2.3915,0;10.022,13.3956,0;9.3777,14.1603,0;11.0884,13.0098,0;12.0728,13.1854,0;7.5521,12.4471,0;6.9078,13.2119,0;5.8932,-1.2847,0;6.0688,-2.2692,0;6.279,-.2184,0;7.0437,.4259,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;12.424,11.2165,0;11.4395,11.0409,0;4.0999,-2.6204,0;3.9243,-1.6359,0;11.264,12.0253,0;12.2484,12.2009,0;6.7873,11.8028,0;6.143,12.5676,0;4.9087,-1.4603,0;5.0843,-2.4448,0;5.6347,.5464,0;6.3994,1.1907,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;6.0225,11.1585,0;5.3782,11.9233,0;4.9904,1.3112,0;5.7551,1.9555,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;5.2578,10.5143,0;4.6135,11.279,0;4.3461,2.076,0;5.1108,2.7203,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI186707_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186707_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186707_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186707_s0.sdf