CompChem-Database: details for selected entry

ChEBI186103_s0 (100664)

FormulaC45H83O12P
MW847.12
InChIKeyVBZMZOJOQGGTDZ-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms58
Number_Rings1
Number_Bonds141
Rotat_Bonds45
Unbranched_Chain19
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP10.12
logP9.4337
PSA202.25
MR235.067
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-698.12499
PM7_Total_Energy_ev-10371.87243
PM7_Electronic_Energy_ev-145378.33651
PM7_Dipole_Debye3.98931
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.366
PM7_LUMO_Energy_ev-0.802
PM7_COSMO_Area_square_ang730.17
PM7_COSMO_Volue_cubic_ang1162.11
PM7_Electron_Affinity_ev0.802
PM7_Ionization_Energy_ev9.366
PM7_Energy_Gap_ev8.564
PM7_Global_Hardness_ev4.282
PM7_Global_Softness_ev0.23353573096683794
PM7_Chemical_Potential_ev-5.084
PM7_Electronigativity_ev5.084
PM7_Back_Donation_Energy_ev-1.0705
PM7_Electrophilicity_ev3.018105558150397
OPENEYE_Name[(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-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=CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCC/C=COC[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/C45H83O12P/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/h11,13,17,19,33,35,38,40-45,47-51H,3-10,12,14-16,18,20-32,34,36-37H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C45H83O12P/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/h11,13,17,19,33,35,38,40-45,47-51H,3-10,12,14-16,18,20-32,34,36-37H2,1-2H3,(H,52,53)/b13-11-,19-17-,35-33-/t38-,40-,41-,42+,43+,44-,45-/m1/s1
AuxInfo1/1/N:14,15,21,22,27,28,23,32,17,36,3,39,1,41,16,42,2,40,4,18,24,29,38,33,34,37,30,35,25,31,19,26,5,20,6,43,44,45,7,8,9,10,11,12,13,46,48,49,50,51,52,47,53,54,57,55,56,58/E:(41,42)(43,44)(48,49)(50,51)(52,53)/F:14,15,21,22,27,28,23,32,17,36,3,39,1,41,16,42,2,40,4,18,24,29,38,33,34,37,30,35,25,31,19,26,5,20,6,43,44,45,7,8,9,10,11,12,13,46,48,49,50,51,52,53,47,54,57,55,56,58/E:(41,42)(43,44)(48,49)(50,51)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s8;s8;s9;s10;s11s12;;;s1s2;s3;s4;s5;s7;s14;s15;s17;s18;s19;s20;s21s23;s22;s24;s25;s26;s28;s29;s30;s31;s32;s33s35;s34;s36;s38;s39;s40s41;;;s43s44;d7;;s8;s9;s10;s11;s12;;s6s43;s7s45;s13;s44;d47s53s56s57;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;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;2.6413,8.9638,0;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;15.8064,4.2014,0;7.2696,-3.3065,0;4.9605,-4.598,0;7.9499,-1.4258,0;3.5816,8.6236,0;2.7956,4.6924,0;2.0071,-5.1248,0;14.866,4.5415,0;3.976,-4.7736,0;7.3056,-.661,0;4.522,8.2834,0;3.4399,3.9277,0;2.9916,-4.9492,0;13.9256,4.8817,0;6.6613,.1038,0;5.4624,7.9433,0;4.0842,3.1629,0;12.9853,5.2219,0;6.017,.8686,0;6.4027,7.6031,0;4.7285,2.3981,0;12.0449,5.5621,0;5.3728,1.6333,0;7.3431,7.2629,0;11.1046,5.9022,0;8.2835,6.9227,0;10.1642,6.2424,0;9.2238,6.5826,0;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;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;2.5535,9.456,0;1.4063,8.4896,0;-.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;15.6363,3.7312,0;15.9765,4.6716,0;16.2766,4.0313,0;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;3.4116,8.1534,0;3.7517,9.0938,0;3.178,5.0146,0;2.4132,4.3703,0;1.9193,-4.6326,0;2.0949,-5.617,0;15.0361,5.0117,0;14.6959,4.0714,0;4.0638,-5.2659,0;3.8882,-4.2814,0;6.9232,-.9831,0;7.688,-.3389,0;4.3519,7.8132,0;4.6921,8.7536,0;3.8223,4.2498,0;3.0575,3.6055,0;2.9038,-4.457,0;3.0794,-5.4414,0;14.0957,5.3519,0;13.7556,4.4115,0;6.279,-.2184,0;7.0437,.4259,0;5.2923,7.4731,0;5.6325,8.4134,0;4.4666,3.485,0;3.7018,2.8407,0;13.1554,5.6921,0;12.8152,4.7517,0;5.6347,.5464,0;6.3994,1.1907,0;6.2326,7.1329,0;6.5728,8.0733,0;5.1108,2.7203,0;4.3461,2.076,0;12.215,6.0322,0;11.8748,5.0919,0;4.9904,1.3112,0;5.7551,1.9555,0;7.173,6.7927,0;7.5132,7.7331,0;11.2746,6.3724,0;10.9345,5.432,0;8.1134,6.4526,0;8.4535,7.3929,0;10.3343,6.7126,0;9.9941,5.7722,0;9.0537,6.1124,0;9.3939,7.0528,0;.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;
DuplicatesChEBI186103_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186103_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186103_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186103_s0.sdf