CompChem-Database: details for selected entry

ChEBI183597_s0 (98400)

FormulaC41H75O13P
MW807.01
InChIKeyPPGCXZPORVYIMB-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms55
Number_Rings1
Number_Bonds130
Rotat_Bonds42
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP8.15
logP7.2763
PSA219.32
MR216.513
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-732.14005
PM7_Total_Energy_ev-10068.41475
PM7_Electronic_Energy_ev-127051.12652
PM7_Dipole_Debye6.70566
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.611
PM7_LUMO_Energy_ev-0.503
PM7_COSMO_Area_square_ang752.78
PM7_COSMO_Volue_cubic_ang1107.58
PM7_Electron_Affinity_ev0.503
PM7_Ionization_Energy_ev9.611
PM7_Energy_Gap_ev9.108
PM7_Global_Hardness_ev4.554
PM7_Global_Softness_ev0.21958717610891523
PM7_Chemical_Potential_ev-5.057
PM7_Electronigativity_ev5.057
PM7_Back_Donation_Energy_ev-1.1385
PM7_Electrophilicity_ev2.8077787659200704
OPENEYE_Name[(1~{R})-1-(dodecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/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/C41H75O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h11,13,15-16,33,36-41,44-48H,3-10,12,14,17-32H2,1-2H3,(H,49,50)/f/h49H
InChI_3D1S/C41H75O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h11,13,15-16,33,36-41,44-48H,3-10,12,14,17-32H2,1-2H3,(H,49,50)/b13-11-,16-15-/t33-,36-,37-,38+,39+,40-,41-/m1/s1
AuxInfo1/1/N:13,14,20,21,26,27,22,31,16,35,3,38,1,15,2,4,17,23,28,32,37,36,33,34,29,30,24,25,18,19,39,40,41,5,6,7,8,9,10,11,12,42,43,45,46,47,48,49,44,50,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)(49,50)/F:13,14,20,21,26,27,22,31,16,35,3,38,1,15,2,4,17,23,28,32,37,36,33,34,29,30,24,25,18,19,39,40,41,5,6,7,8,9,10,11,12,42,43,45,46,47,48,49,50,44,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;s30;s31;s32s34;s33;s35s37;;;s39s40;d5;d6;;s7;s8;s9;s10;s11;;s5s39;s6s41;s12;s40;d44s50s53s54;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;s45;s46;s47;s48;s49;s50;/rC:6.2851,-3.4821,0;8.254,-3.1309,0;5.945,-4.4225,0;8.5942,-2.1906,0;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;1.0226,-5.3004,0;9.0842,1.316,0;7.2696,-3.3065,0;4.9605,-4.598,0;7.9499,-1.4258,0;2.6413,8.9638,0;2.7956,4.6924,0;2.0071,-5.1248,0;8.4399,2.0808,0;3.976,-4.7736,0;7.3056,-.661,0;3.2856,8.199,0;3.4399,3.9277,0;2.9916,-4.9492,0;7.7956,2.8455,0;6.6613,.1038,0;3.9299,7.4342,0;4.0842,3.1629,0;7.1513,3.6103,0;6.017,.8686,0;4.5742,6.6694,0;4.7285,2.3981,0;6.507,4.3751,0;5.3728,1.6333,0;5.2185,5.9047,0;5.8627,5.1399,0;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;5.963,-3.0997,0;8.5762,-3.5133,0;6.2671,-4.8048,0;9.0865,-2.1028,0;-.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;1.1104,-5.7926,0;.9348,-4.8081,0;.5304,-5.3882,0;9.4666,1.6381,0;8.7018,.9938,0;9.4064,.9336,0;7.3574,-3.7987,0;7.1818,-2.8143,0;4.8727,-4.1058,0;5.0483,-5.0903,0;7.5675,-1.7479,0;8.3323,-1.1036,0;2.3191,9.3462,0;3.0237,9.2859,0;3.178,5.0146,0;2.4132,4.3703,0;1.9193,-4.6326,0;2.0949,-5.617,0;8.0575,1.7586,0;8.8223,2.4029,0;4.0638,-5.2659,0;3.8882,-4.2814,0;6.9232,-.9831,0;7.688,-.3389,0;3.668,8.5211,0;2.9032,7.8768,0;3.8223,4.2498,0;3.0575,3.6055,0;2.9038,-4.457,0;3.0794,-5.4414,0;7.4132,2.5234,0;8.178,3.1677,0;6.279,-.2184,0;7.0437,.4259,0;4.3123,7.7564,0;3.5475,7.1121,0;4.4666,3.485,0;3.7018,2.8407,0;6.7689,3.2882,0;7.5337,3.9325,0;5.6347,.5464,0;6.3994,1.1907,0;4.9565,6.9916,0;4.1918,6.3473,0;5.1108,2.7203,0;4.3461,2.076,0;6.1247,4.0529,0;6.8894,4.6972,0;4.9904,1.3112,0;5.7551,1.9555,0;5.6008,6.2268,0;4.8361,5.5825,0;5.4804,4.8177,0;6.2451,5.462,0;.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;
DuplicatesChEBI183597_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183597_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183597_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183597_s0.sdf