CompChem-Database: details for selected entry

ChEBI186567_s0 (101082)

FormulaC48H94NO17P
MW988.24
InChIKeyQQJFOKDEKDXFJO-UMIWWCOLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms161
Number_Heavy_Atoms67
Number_Rings2
Number_Bonds162
Rotat_Bonds52
Unbranched_Chain16
Chiral_Centers14
ONatoms18
HB_Donor12
HB_Acceptor13
OpenEye_HB_Donors12
OpenEye_HB_Acceptors14
Lipinski_HB_Donors12
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP7.57
logP5.0811
PSA315.43
MR257.407
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-981.1324
PM7_Total_Energy_ev-12553.85158
PM7_Electronic_Energy_ev-184140.38301
PM7_Dipole_Debye9.09976
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.584
PM7_LUMO_Energy_ev-1.157
PM7_COSMO_Area_square_ang865.74
PM7_COSMO_Volue_cubic_ang1284.72
PM7_Electron_Affinity_ev1.157
PM7_Ionization_Energy_ev9.584
PM7_Energy_Gap_ev8.427
PM7_Global_Hardness_ev4.2135
PM7_Global_Softness_ev0.23733238400379733
PM7_Chemical_Potential_ev-5.3705
PM7_Electronigativity_ev5.3705
PM7_Back_Donation_Energy_ev-1.053375
PM7_Electrophilicity_ev3.4226023792571496
OPENEYE_Name[(2~{S},3~{R})-3-hydroxy-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(CCCCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@@H](CCCCCCCCCCCCCCC)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/C48H94NO17P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(52)47(60)49-34(35(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-63-67(61,62)66-46-43(58)41(56)40(55)42(57)45(46)65-48-44(59)39(54)38(53)37(32-50)64-48/h34-46,48,50-59H,3-33H2,1-2H3,(H,49,60)(H,61,62)/f/h49,61H
InChI_3D1S/C48H94NO17P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(52)47(60)49-34(35(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-63-67(61,62)66-46-43(58)41(56)40(55)42(57)45(46)65-48-44(59)39(54)38(53)37(32-50)64-48/h34-46,48,50-59H,3-33H2,1-2H3,(H,49,60)(H,61,62)/t34-,35+,36-,37+,38+,39-,40+,41-,42+,43-,44-,45+,46-,48+/m0/s1
AuxInfo1/1/N:13,14,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,32,31,34,33,36,35,38,37,40,39,42,41,44,43,15,45,47,48,46,11,9,6,2,3,4,5,10,7,8,1,12,49,60,62,61,58,57,53,54,55,56,59,50,51,63,66,52,64,65,67/E:(61,62)/F:13,14,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,32,31,34,33,36,35,38,37,40,39,42,41,44,43,15,45,47,48,46,11,9,6,2,3,4,5,10,7,8,1,12,49,60,62,61,58,57,53,54,55,56,59,50,63,51,66,52,64,65,67/rA:161cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;;s1s43;s45;s44s47;s1s47;d1;;s11s12;s2;s3;s4;s5;s6;s9;s10;s15;s46;s48;;s7s12;s8;s45;d51s63s65s66;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;s45;s46;s47;s48;s49;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:-3.7137,5.6679,0;2.133,5.7895,0;1.1501,5.9737,0;2.4704,4.8481,0;.4979,5.2088,0;;1.8182,4.0831,0;.8287,4.2596,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-20.4836,2.8807,0;-4.9992,22.5516,0;-2.5903,1.1954,0;-19.4972,3.0446,0;-4.8353,21.5652,0;-18.5107,3.2086,0;-4.6713,20.5787,0;-17.5242,3.3726,0;-4.5074,19.5922,0;-16.5378,3.5365,0;-4.3434,18.6058,0;-15.5513,3.7005,0;-4.1795,17.6193,0;-14.5648,3.8644,0;-4.0155,16.6328,0;-13.5784,4.0284,0;-3.8516,15.6464,0;-12.5919,4.1923,0;-11.6054,4.3563,0;-3.6876,14.6599,0;-10.619,4.5202,0;-3.5236,13.6734,0;-9.6325,4.6842,0;-3.3597,12.687,0;-8.646,4.8481,0;-3.1957,11.7005,0;-7.6595,5.0121,0;-3.0318,10.714,0;-6.6731,5.1761,0;-2.8678,9.7276,0;-5.6866,5.34,0;-2.7039,8.7411,0;-2.212,5.7817,0;-4.7001,5.504,0;-2.376,6.7682,0;-2.5399,7.7546,0;-3.3624,6.6042,0;-3.0785,4.8956,0;-1.7201,2.8223,0;0,2.0104,0;3.8585,6.0814,0;1.7647,7.6122,0;3.586,3.4997,0;-.6137,6.5604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-4.5362,4.5175,0;-1.5535,7.9186,0;-2.8706,3.6448,0;1.2132,2.441,0;-.8976,3.9727,0;-2.0481,4.7952,0;-1.8841,3.8087,0;2.1374,6.2894,0;.7193,6.2275,0;2.9049,5.0955,0;.062,4.9639,0;-.321,-.3833,0;2.2497,3.8306,0;.8257,3.7596,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-20.4017,2.3874,0;-20.5656,3.3739,0;-20.9769,2.7987,0;-5.4925,22.4697,0;-4.506,22.6336,0;-5.0812,23.0449,0;-2.5025,.7032,0;-2.6781,1.6877,0;-19.5791,3.5379,0;-19.4152,2.5514,0;-4.3421,21.6472,0;-5.3285,21.4832,0;-18.5927,3.7018,0;-18.4287,2.7154,0;-4.1781,20.6607,0;-5.1646,20.4967,0;-17.6062,3.8658,0;-17.4423,2.8793,0;-4.0141,19.6742,0;-5.0006,19.5103,0;-16.6197,4.0297,0;-16.4558,3.0433,0;-3.8502,18.6877,0;-4.8367,18.5238,0;-15.6333,4.1937,0;-15.4693,3.2072,0;-3.6862,17.7013,0;-4.6727,17.5373,0;-14.6468,4.3576,0;-14.4829,3.3712,0;-3.5223,16.7148,0;-4.5087,16.5509,0;-13.6603,4.5216,0;-13.4964,3.5351,0;-3.3583,15.7283,0;-4.3448,15.5644,0;-12.6739,4.6856,0;-12.5099,3.6991,0;-11.6874,4.8495,0;-11.5234,3.863,0;-3.1944,14.7419,0;-4.1808,14.5779,0;-10.7009,5.0135,0;-10.537,4.027,0;-3.0304,13.7554,0;-4.0169,13.5915,0;-9.7145,5.1774,0;-9.5505,4.191,0;-2.8665,12.7689,0;-3.8529,12.605,0;-8.728,5.3414,0;-8.564,4.3549,0;-2.7025,11.7825,0;-3.689,11.6185,0;-7.7415,5.5053,0;-7.5776,4.5189,0;-2.5385,10.796,0;-3.525,10.632,0;-6.7551,5.6693,0;-6.5911,4.6828,0;-2.3746,9.8095,0;-3.3611,9.6456,0;-5.7686,5.8332,0;-5.6046,4.8468,0;-2.2106,8.8231,0;-3.1971,8.6591,0;-1.7188,5.8637,0;-2.7052,5.6997,0;-4.7821,5.9972,0;-1.8827,6.8501,0;-3.0332,7.6726,0;-3.68,6.9904,0;4.0327,6.5501,0;1.4471,7.9984,0;4.079,3.5832,0;-.4381,7.0285,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-4.0681,4.3419,0;-1.3778,8.3867,0;-3.0462,3.1767,0;
DuplicatesChEBI186567_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186567_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186567_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186567_s0.sdf