CompChem-Database: details for selected entry

ChEBI186386_s0 (100923)

FormulaC45H85O12P
MW849.13
InChIKeyRATASPQZJDBKQH-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms58
Number_Rings1
Number_Bonds143
Rotat_Bonds46
Unbranched_Chain20
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-712.12516
PM7_Total_Energy_ev-10399.56183
PM7_Electronic_Energy_ev-137963.03697
PM7_Dipole_Debye5.39141
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.635
PM7_LUMO_Energy_ev-0.628
PM7_COSMO_Area_square_ang813.83
PM7_COSMO_Volue_cubic_ang1197.97
PM7_Electron_Affinity_ev0.628
PM7_Ionization_Energy_ev9.635
PM7_Energy_Gap_ev9.007
PM7_Global_Hardness_ev4.5035
PM7_Global_Softness_ev0.22204951704230044
PM7_Chemical_Potential_ev-5.1315
PM7_Electronigativity_ev5.1315
PM7_Back_Donation_Energy_ev-1.125875
PM7_Electrophilicity_ev2.9235363883646053
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-octadecoxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[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/C45H85O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54-36-38(37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)56-39(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38,40-45,47-51H,3-11,13,15-17,19,21-37H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C45H85O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54-36-38(37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)56-39(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38,40-45,47-51H,3-11,13,15-17,19,21-37H2,1-2H3,(H,52,53)/b14-12-,20-18-/t38-,40-,41-,42+,43+,44-,45-/m1/s1
AuxInfo1/1/N:13,12,19,18,24,23,27,20,29,15,30,3,31,1,32,14,33,2,34,4,35,16,36,21,37,25,38,28,39,26,40,22,41,17,42,43,44,45,5,6,7,8,9,10,11,46,48,49,50,51,52,47,53,56,57,54,55,58/E:(41,42)(43,44)(48,49)(50,51)(52,53)/F:13,12,19,18,24,23,27,20,29,15,30,3,31,1,32,14,33,2,34,4,35,16,36,21,37,25,38,28,39,26,40,22,41,17,42,43,44,45,5,6,7,8,9,10,11,46,48,49,50,51,52,53,47,56,57,54,55,58/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;s25s26;s27;s29;s30;s31;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:8.7373,-3.7045,0;7.4487,-2.1749,0;9.7217,-3.5289,0;7.7889,-1.2346,0;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;16.3013,18.3587,0;8.093,-2.9397,0;10.366,-4.2937,0;7.1446,-.4698,0;3.2788,4.1189,0;12.2989,-6.588,0;15.5365,17.7144,0;11.0103,-5.0585,0;6.5003,.295,0;3.9231,3.3541,0;11.6546,-5.8233,0;14.7718,17.0701,0;5.856,1.0598,0;4.5674,2.5893,0;14.007,16.4258,0;5.2117,1.8245,0;13.2422,15.7815,0;12.4774,15.1372,0;11.7126,14.4929,0;10.9479,13.8487,0;10.1831,13.2044,0;9.4183,12.5601,0;8.6535,11.9158,0;7.8888,11.2715,0;7.124,10.6272,0;6.3592,9.9829,0;5.5944,9.3386,0;4.8296,8.6943,0;4.0649,8.05,0;3.3001,7.4057,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;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;1.65,4.7081,0;-.6443,2.7752,0;2.5353,6.7614,0;-.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;15.9792,18.7411,0;16.6235,17.9763,0;16.6837,18.6809,0;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;3.6612,4.441,0;2.8964,3.7967,0;12.6813,-6.2659,0;11.9165,-6.9102,0;15.8587,17.332,0;15.2144,18.0968,0;10.6279,-5.3806,0;11.3927,-4.7363,0;6.1179,-.0272,0;6.8827,.6171,0;4.3055,3.6762,0;3.5407,3.0319,0;12.037,-5.5011,0;11.2722,-6.1454,0;15.0939,16.6877,0;14.4496,17.4525,0;5.4736,.7376,0;6.2384,1.3819,0;4.9498,2.9115,0;4.185,2.2672,0;14.3291,16.0434,0;13.6848,16.8082,0;4.8293,1.5024,0;5.5941,2.1467,0;13.5643,15.3991,0;12.9201,16.1639,0;12.7996,14.7549,0;12.1553,15.5196,0;12.0348,14.1106,0;11.3905,14.8753,0;11.27,13.4663,0;10.6257,14.231,0;10.5052,12.822,0;9.8609,13.5868,0;9.7405,12.1777,0;9.0962,12.9425,0;8.9757,11.5334,0;8.3314,12.2982,0;8.2109,10.8891,0;7.5666,11.6539,0;7.4461,10.2448,0;6.8018,11.0096,0;6.6813,9.6005,0;6.0371,10.3653,0;5.9166,8.9562,0;5.2723,9.721,0;5.1518,8.3119,0;4.5075,9.0767,0;4.387,7.6676,0;3.7427,8.4324,0;3.6222,7.0233,0;2.9779,7.7881,0;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;
DuplicatesChEBI186386_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186386_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186386_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186386_s0.sdf