CompChem-Database: details for selected entry

ChEBI186496_s0 (101021)

FormulaC48H94NO18P
MW1004.24
InChIKeyPFQMCDBSNNEVRV-JRKXOKSPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms162
Number_Heavy_Atoms68
Number_Rings2
Number_Bonds163
Rotat_Bonds53
Unbranched_Chain16
Chiral_Centers15
ONatoms19
HB_Donor13
HB_Acceptor14
OpenEye_HB_Donors13
OpenEye_HB_Acceptors15
Lipinski_HB_Donors13
Lipinski_HB_Acceptors19
Lipinski_Violations4
XLogP30
XLogP6.77
logP4.0519
PSA335.66
MR258.569
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1013.54519
PM7_Total_Energy_ev-12848.84018
PM7_Electronic_Energy_ev-197201.76667
PM7_Dipole_Debye5.35258
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.565
PM7_LUMO_Energy_ev-1.435
PM7_COSMO_Area_square_ang848.61
PM7_COSMO_Volue_cubic_ang1338.76
PM7_Electron_Affinity_ev1.435
PM7_Ionization_Energy_ev9.565
PM7_Energy_Gap_ev8.13
PM7_Global_Hardness_ev4.065
PM7_Global_Softness_ev0.24600246002460024
PM7_Chemical_Potential_ev-5.5
PM7_Electronigativity_ev5.5
PM7_Back_Donation_Energy_ev-1.01625
PM7_Electrophilicity_ev3.7207872078720787
OPENEYE_Name[(2~{S},3~{R},4~{R})-3,4-dihydroxy-2-[[(2~{S})-2-hydroxyoctadecanoyl]amino]octadecyl] [(1~{S},2~{S},3~{S},4~{R},5~{R},6~{R})-2,3,4,5-tetrahydroxy-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexyl] hydrogen phosphate
SMILESC(=O)(C(CCCCCCCCCCCCCCCC)O)NC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical_SMILESCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO[P@@](=O)(O[C@H]1[C@@H](O)[C@@H](O)[C@H]([C@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O
InChI1/C48H94NO18P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(52)47(61)49-33(37(53)34(51)29-27-25-23-21-19-16-14-12-10-8-6-4-2)32-64-68(62,63)67-46-43(59)41(57)40(56)42(58)45(46)66-48-44(60)39(55)38(54)36(31-50)65-48/h33-46,48,50-60H,3-32H2,1-2H3,(H,49,61)(H,62,63)/f/h49,62H
InChI_3D1S/C48H94NO18P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(52)47(61)49-33(37(53)34(51)29-27-25-23-21-19-16-14-12-10-8-6-4-2)32-64-68(62,63)67-46-43(59)41(57)40(56)42(58)45(46)66-48-44(60)39(55)38(54)36(31-50)65-48/h33-46,48,50-60H,3-32H2,1-2H3,(H,49,61)(H,62,63)/t33-,34+,35-,36+,37+,38+,39-,40+,41-,42+,43-,44-,45+,46-,48+/m0/s1
AuxInfo1/1/N:13,14,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,33,32,35,34,37,36,39,38,41,40,43,42,15,44,46,47,45,11,48,9,6,2,3,4,5,10,7,8,1,12,49,60,62,61,63,58,57,53,54,55,56,59,50,51,64,67,52,65,66,68/E:(62,63)/F:13,14,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,33,32,35,34,37,36,39,38,41,40,43,42,15,44,46,47,45,11,48,9,6,2,3,4,5,10,7,8,1,12,49,60,62,61,63,58,57,53,54,55,56,59,50,64,51,67,52,65,66,68/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5s7;s6;s6;s9;s10;;;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s31;s29;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;;s1s42;s44;s43;s46s47;s1s46;d1;;s11s12;s2;s3;s4;s5;s6;s9;s10;s15;s45;s47;s48;;s7s12;s8;s44;d51s64s66s67;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;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;s46;s47;s48;s49;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:4.426,-1.8299,0;2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;3.2939,3.3794,0;;1.5589,3.3794,0;2.4264,2.8717,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.5753,-12.7829,0;16.4398,-13.7622,0;-1.4725,3.1448,0;-7.8105,-12.1386,0;15.7955,-12.9975,0;-7.0457,-11.4943,0;15.1512,-12.2327,0;-6.2809,-10.85,0;14.5069,-11.4679,0;-5.5161,-10.2057,0;13.8626,-10.7031,0;-4.7514,-9.5614,0;13.2183,-9.9384,0;-3.9866,-8.9171,0;12.5741,-9.1736,0;-3.2218,-8.2729,0;11.9298,-8.4088,0;-2.457,-7.6286,0;-1.6923,-6.9843,0;-.9275,-6.34,0;11.2855,-7.644,0;-.1627,-5.6957,0;10.6412,-6.8792,0;.6021,-5.0514,0;9.9969,-6.1145,0;1.3669,-4.4071,0;9.3526,-5.3497,0;2.1316,-3.7628,0;8.7083,-4.5849,0;2.8964,-3.1185,0;8.064,-3.8201,0;5.4868,-.761,0;3.6612,-2.4742,0;6.1311,-1.5258,0;7.4197,-3.0554,0;6.7754,-2.2906,0;5.3663,-2.1701,0;4.2504,-.8455,0;3.4335,.1242,0;0,2.0104,0;1.3028,6.2237,0;3.8893,6.0302,0;-.1648,4.0824,0;5.0167,3.6867,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;3.0169,-1.7094,0;6.6549,-3.6996,0;7.5402,-1.6463,0;4.963,1.4128,0;1.2132,2.441,0;3.5539,1.5333,0;4.8425,.0038,0;4.1982,.7685,0;2.7475,5.2654,0;3.7864,4.2982,0;1.3888,4.8548,0;3.4668,2.9102,0;-.321,-.3833,0;1.0667,3.4672,0;2.1043,2.4893,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-8.2531,-13.1653,0;-8.8974,-12.4005,0;-8.9576,-13.1051,0;16.8222,-13.4401,0;16.0574,-14.0844,0;16.762,-14.1446,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-8.1326,-11.7562,0;-7.4883,-12.521,0;15.4131,-13.3196,0;16.1779,-12.6753,0;-7.3678,-11.1119,0;-6.7236,-11.8767,0;14.7688,-12.5548,0;15.5336,-11.9105,0;-6.6031,-10.4676,0;-5.9588,-11.2324,0;14.1245,-11.7901,0;14.8893,-11.1458,0;-5.8383,-9.8233,0;-5.194,-10.5881,0;13.4803,-11.0253,0;14.245,-10.381,0;-5.0735,-9.179,0;-4.4292,-9.9438,0;12.836,-10.2605,0;13.6007,-9.6162,0;-4.3087,-8.5348,0;-3.6644,-9.2995,0;12.1917,-9.4957,0;12.9564,-8.8514,0;-3.544,-7.8905,0;-2.8997,-8.6552,0;11.5474,-8.7309,0;12.3122,-8.0866,0;-2.7792,-7.2462,0;-2.1349,-8.0109,0;-2.0144,-6.6019,0;-1.3701,-7.3667,0;-1.2496,-5.9576,0;-.6053,-6.7224,0;10.9031,-7.9662,0;11.6679,-7.3219,0;.1595,-6.0781,0;-.4848,-5.3133,0;10.2588,-7.2014,0;11.0236,-6.5571,0;.9242,-5.4338,0;.2799,-4.669,0;9.6145,-6.4366,0;10.3793,-5.7923,0;1.689,-4.7895,0;1.0447,-4.0247,0;8.9702,-5.6718,0;9.735,-5.0275,0;2.4538,-4.1452,0;1.8095,-3.3804,0;8.3259,-4.9071,0;9.0907,-4.2628,0;3.2186,-3.5009,0;2.5743,-2.7361,0;7.6816,-4.1423,0;8.4464,-3.498,0;5.8692,-.4389,0;5.1044,-1.0832,0;3.9833,-2.8566,0;6.5135,-1.2036,0;7.8021,-2.7332,0;6.393,-2.6127,0;5.4541,-2.6623,0;1.4743,6.6934,0;4.3815,6.118,0;-.4858,4.4657,0;5.3389,3.3043,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;3.187,-1.2393,0;6.7427,-4.1919,0;7.4524,-1.154,0;5.4332,1.2427,0;
DuplicatesChEBI186496_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186496_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186496_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186496_s0.sdf