CompChem-Database: details for selected entry

ChEBI185715_s0 (100310)

FormulaC45H85O12P
MW849.13
InChIKeyCYYMXNPNJYWNSC-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms58
Number_Rings1
Number_Bonds143
Rotat_Bonds46
Unbranched_Chain19
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP10.7
logP9.3101
PSA202.25
MR235.541
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-711.45471
PM7_Total_Energy_ev-10399.46188
PM7_Electronic_Energy_ev-143926.38906
PM7_Dipole_Debye6.13004
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.669
PM7_LUMO_Energy_ev-0.328
PM7_COSMO_Area_square_ang787.73
PM7_COSMO_Volue_cubic_ang1210.89
PM7_Electron_Affinity_ev0.328
PM7_Ionization_Energy_ev9.669
PM7_Energy_Gap_ev9.341
PM7_Global_Hardness_ev4.6705
PM7_Global_Softness_ev0.21410983834707203
PM7_Chemical_Potential_ev-4.9985
PM7_Electronigativity_ev4.9985
PM7_Back_Donation_Energy_ev-1.167625
PM7_Electrophilicity_ev2.674767396424366
OPENEYE_Name[(1~{R})-1-(hexadecoxymethyl)-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(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCOC[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/C45H85O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h11,13,17,19,38,40-45,47-51H,3-10,12,14-16,18,20-37H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C45H85O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h11,13,17,19,38,40-45,47-51H,3-10,12,14-16,18,20-37H2,1-2H3,(H,52,53)/b13-11-,19-17-/t38-,40-,41-,42+,43+,44-,45-/m1/s1
AuxInfo1/1/N:12,13,18,19,23,24,20,27,15,30,3,32,1,33,14,34,2,35,4,16,21,25,36,28,37,31,38,29,39,26,40,22,41,17,42,43,44,45,5,6,7,8,9,10,11,46,48,49,50,51,52,47,53,56,57,54,55,58/E:(41,42)(43,44)(48,49)(50,51)(52,53)/F:12,13,18,19,23,24,20,27,15,30,3,32,1,33,14,34,2,35,4,16,21,25,36,28,37,31,38,29,39,26,40,22,41,17,42,43,44,45,5,6,7,8,9,10,11,46,48,49,50,51,52,53,47,56,57,54,55,58/E:(41,42)(43,44)(48,49)(50,51)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;s6;s7;s8;s9s10;;;s1s2;s3;s4;s5;s12;s13;s15;s16;s17;s18s20;s19;s21;s22;s24;s25;s26;s27;s28s29;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;;;s43s44;d5;;s6;s7;s8;s9;s10;;s5s45;s11;s42s43;s44;d47s53s55s57;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;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;s49;s50;s51;s52;s53;/rC:6.2851,-3.4821,0;8.254,-3.1309,0;5.945,-4.4225,0;8.5942,-2.1906,0;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;14.2885,17.6437,0;7.2696,-3.3065,0;4.9605,-4.598,0;7.9499,-1.4258,0;2.7956,4.6924,0;2.0071,-5.1248,0;13.5238,16.9994,0;3.976,-4.7736,0;7.3056,-.661,0;3.4399,3.9277,0;2.9916,-4.9492,0;12.759,16.3551,0;6.6613,.1038,0;4.0842,3.1629,0;11.9942,15.7108,0;6.017,.8686,0;4.7285,2.3981,0;11.2294,15.0665,0;5.3728,1.6333,0;10.4646,14.4222,0;9.6999,13.7779,0;8.9351,13.1337,0;8.1703,12.4894,0;7.4055,11.8451,0;6.6408,11.2008,0;5.876,10.5565,0;5.1112,9.9122,0;4.3464,9.2679,0;3.5816,8.6236,0;2.8169,7.9793,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;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;1.1668,5.2816,0;-1.1275,3.3488,0;2.0521,7.335,0;-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;13.9664,18.0261,0;14.6107,17.2613,0;14.6709,17.9659,0;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;3.178,5.0146,0;2.4132,4.3703,0;1.9193,-4.6326,0;2.0949,-5.617,0;13.8459,16.617,0;13.2016,17.3818,0;4.0638,-5.2659,0;3.8882,-4.2814,0;6.9232,-.9831,0;7.688,-.3389,0;3.8223,4.2498,0;3.0575,3.6055,0;2.9038,-4.457,0;3.0794,-5.4414,0;13.0811,15.9727,0;12.4368,16.7375,0;6.279,-.2184,0;7.0437,.4259,0;4.4666,3.485,0;3.7018,2.8407,0;12.3163,15.3284,0;11.6721,16.0932,0;5.6347,.5464,0;6.3994,1.1907,0;5.1108,2.7203,0;4.3461,2.076,0;11.5516,14.6841,0;10.9073,15.4489,0;4.9904,1.3112,0;5.7551,1.9555,0;10.7868,14.0398,0;10.1425,14.8046,0;10.022,13.3956,0;9.3777,14.1603,0;9.2572,12.7513,0;8.6129,13.516,0;8.4925,12.107,0;7.8482,12.8717,0;7.7277,11.4627,0;7.0834,12.2275,0;6.9629,10.8184,0;6.3186,11.5832,0;6.1981,10.1741,0;5.5538,10.9389,0;5.4333,9.5298,0;4.7891,10.2946,0;4.6686,8.8855,0;4.0243,9.6503,0;3.9038,8.2412,0;3.2595,9.006,0;3.139,7.5969,0;2.4947,8.3617,0;.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;
DuplicatesChEBI185715_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185715_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185715_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185715_s0.sdf