CompChem-Database: details for selected entry

ChEBI186388_s0 (100924)

FormulaC47H93O12P
MW881.22
InChIKeyLGDJAWBZADHSDK-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds153
Rotat_Bonds50
Unbranched_Chain22
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP13.4
logP10.5383
PSA202.25
MR246.103
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-769.50777
PM7_Total_Energy_ev-10755.02622
PM7_Electronic_Energy_ev-141434.85106
PM7_Dipole_Debye6.68504
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.889
PM7_LUMO_Energy_ev-0.333
PM7_COSMO_Area_square_ang894.61
PM7_COSMO_Volue_cubic_ang1226.1
PM7_Electron_Affinity_ev0.333
PM7_Ionization_Energy_ev9.889
PM7_Energy_Gap_ev9.556
PM7_Global_Hardness_ev4.778
PM7_Global_Softness_ev0.2092925910422771
PM7_Chemical_Potential_ev-5.111
PM7_Electronigativity_ev5.111
PM7_Back_Donation_Energy_ev-1.1945
PM7_Electrophilicity_ev2.7336041230640435
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-icosoxy-ethyl] octadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C47H93O12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-56-38-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)58-41(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h40,42-47,49-53H,3-39H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C47H93O12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-56-38-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)58-41(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h40,42-47,49-53H,3-39H2,1-2H3,(H,54,55)/t40-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:9,8,12,11,15,14,18,17,21,20,24,23,27,26,30,29,33,32,34,35,36,31,37,28,38,25,39,22,40,19,41,16,42,13,43,10,44,45,46,47,1,2,3,4,5,6,7,48,50,51,52,53,54,49,55,58,59,56,57,60/E:(43,44)(45,46)(50,51)(52,53)(54,55)/F:9,8,12,11,15,14,18,17,21,20,24,23,27,26,30,29,33,32,34,35,36,31,37,28,38,25,39,22,40,19,41,16,42,13,43,10,44,45,46,47,1,2,3,4,5,6,7,48,50,51,52,53,54,55,49,58,59,56,57,60/E:(43,44)(45,46)(50,51)(52,53)/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s31;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;;;s45s46;d1;;s2;s3;s4;s5;s6;;s1s47;s7;s44s45;s46;d49s55s57s59;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;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:2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.5875,-8.1176,0;17.8309,19.6473,0;3.2788,4.1189,0;12.9432,-7.3528,0;17.0661,19.003,0;3.9231,3.3541,0;12.2989,-6.588,0;16.3013,18.3587,0;4.5674,2.5893,0;11.6546,-5.8232,0;15.5365,17.7144,0;5.2117,1.8245,0;11.0103,-5.0585,0;14.7718,17.0701,0;5.856,1.0598,0;10.366,-4.2937,0;14.007,16.4258,0;6.5003,.295,0;9.7217,-3.5289,0;13.2422,15.7815,0;7.1446,-.4698,0;9.0774,-2.7641,0;12.4774,15.1372,0;7.7889,-1.2346,0;8.4331,-1.9994,0;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;-.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;13.9699,-7.7954,0;13.2051,-8.4397,0;13.9096,-8.5,0;17.5087,20.0297,0;18.153,19.2649,0;18.2133,19.9695,0;2.8964,3.7967,0;3.6612,4.441,0;12.5608,-7.675,0;13.3256,-7.0307,0;17.3882,18.6206,0;16.7439,19.3854,0;3.5407,3.0319,0;4.3055,3.6762,0;11.9165,-6.9102,0;12.6813,-6.2659,0;16.6235,17.9763,0;15.9792,18.7411,0;4.185,2.2672,0;4.9498,2.9115,0;11.2722,-6.1454,0;12.037,-5.5011,0;15.8587,17.332,0;15.2144,18.0968,0;4.8293,1.5024,0;5.5941,2.1467,0;10.6279,-5.3806,0;11.3927,-4.7363,0;15.0939,16.6877,0;14.4496,17.4525,0;5.4736,.7376,0;6.2384,1.3819,0;9.9836,-4.6158,0;10.7484,-3.9715,0;14.3291,16.0434,0;13.6848,16.8082,0;6.1179,-.0272,0;6.8827,.6171,0;9.3393,-3.8511,0;10.1041,-3.2068,0;13.5643,15.3991,0;12.9201,16.1639,0;6.7622,-.792,0;7.527,-.1477,0;8.6951,-3.0863,0;9.4598,-2.442,0;12.7996,14.7549,0;12.1553,15.5196,0;7.4065,-1.5567,0;8.1712,-.9124,0;8.0508,-2.3215,0;8.8155,-1.6772,0;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;
DuplicatesChEBI186388_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186388_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186388_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186388_s0.sdf