CompChem-Database: details for selected entry

ChEBI187223_s0 (101666)

FormulaC47H91O12P
MW879.2
InChIKeyDSVHEHXYUIWKPY-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms151
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds151
Rotat_Bonds49
Unbranched_Chain20
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP12.34
logP10.3143
PSA202.25
MR245.629
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-748.10766
PM7_Total_Energy_ev-10727.26214
PM7_Electronic_Energy_ev-138929.91832
PM7_Dipole_Debye5.62429
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.576
PM7_LUMO_Energy_ev-0.289
PM7_COSMO_Area_square_ang878.87
PM7_COSMO_Volue_cubic_ang1211.03
PM7_Electron_Affinity_ev0.289
PM7_Ionization_Energy_ev9.576
PM7_Energy_Gap_ev9.287
PM7_Global_Hardness_ev4.6435
PM7_Global_Softness_ev0.2153547970281038
PM7_Chemical_Potential_ev-4.9325
PM7_Electronigativity_ev4.9325
PM7_Back_Donation_Energy_ev-1.160875
PM7_Electrophilicity_ev2.619743324001292
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] (~{Z})-icos-11-enoate
SMILESC(=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C47H91O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(48)58-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)38-56-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,40,42-47,49-53H,3-16,18,20-39H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C47H91O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(48)58-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)38-56-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,40,42-47,49-53H,3-16,18,20-39H2,1-2H3,(H,54,55)/b19-17-/t40-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:10,11,15,16,20,21,25,26,27,30,22,32,17,33,12,34,1,35,2,36,13,18,37,23,38,28,39,31,40,29,41,24,42,19,43,14,44,45,46,47,3,4,5,6,7,8,9,48,50,51,52,53,54,49,55,58,59,56,57,60/E:(43,44)(45,46)(50,51)(52,53)(54,55)/F:10,11,15,16,20,21,25,26,27,30,22,32,17,33,12,34,1,35,2,36,13,18,37,23,38,28,39,31,40,29,41,24,42,19,43,14,44,45,46,47,3,4,5,6,7,8,9,48,50,51,52,53,54,55,49,58,59,56,57,60/E:(43,44)(45,46)(50,51)(52,53)/rA:151cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23;s24;s26;s28s29;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;;;s45s46;d3;;s4;s5;s6;s7;s8;;s3s47;s9;s44s45;s46;d49s55s57s59;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;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;s45;s46;s46;s47;s50;s51;s52;s53;s54;s55;/rC:8.7373,-3.7045,0;9.0774,-2.7641,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.0281,-8.9793,0;16.3013,18.3587,0;9.3816,-4.4693,0;8.4331,-1.9994,0;3.2788,4.1189,0;4.7929,-8.335,0;15.5365,17.7144,0;8.6168,-5.1136,0;7.7889,-1.2346,0;3.9231,3.3541,0;5.5577,-7.6907,0;14.7718,17.0701,0;7.852,-5.7579,0;7.1446,-.4698,0;4.5674,2.5893,0;6.3225,-7.0465,0;14.007,16.4258,0;7.0872,-6.4022,0;6.5003,.295,0;5.2117,1.8245,0;13.2422,15.7815,0;5.856,1.0598,0;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;8.245,-3.7923,0;9.5697,-2.6763,0;-.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;4.3503,-9.3617,0;3.706,-8.5969,0;3.6457,-9.3015,0;15.9792,18.7411,0;16.6235,17.9763,0;16.6837,18.6809,0;9.7037,-4.8517,0;9.764,-4.1471,0;8.0508,-2.3215,0;8.8155,-1.6772,0;3.6612,4.441,0;2.8964,3.7967,0;4.4707,-7.9527,0;5.115,-8.7174,0;15.8587,17.332,0;15.2144,18.0968,0;8.9389,-5.496,0;8.2946,-4.7312,0;7.4065,-1.5567,0;8.1712,-.9124,0;4.3055,3.6762,0;3.5407,3.0319,0;5.2355,-7.3084,0;5.8798,-8.0731,0;15.0939,16.6877,0;14.4496,17.4525,0;8.1742,-6.1403,0;7.5299,-5.3755,0;6.7622,-.792,0;7.5269,-.1477,0;4.9498,2.9115,0;4.185,2.2672,0;6.0003,-6.6641,0;6.6446,-7.4288,0;14.3291,16.0434,0;13.6848,16.8082,0;7.4094,-6.7846,0;6.7651,-6.0198,0;6.1179,-.0272,0;6.8827,.6171,0;5.5941,2.1467,0;4.8293,1.5024,0;13.5643,15.3991,0;12.9201,16.1639,0;5.4736,.7376,0;6.2384,1.3819,0;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;
DuplicatesChEBI187223_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187223_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187223_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187223_s0.sdf