CompChem-Database: details for selected entry

ChEBI186248_s0 (100795)

FormulaC46H90NO16P
MW944.19
InChIKeyXIQGVUQIDXVMFJ-RQPCYTMFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms64
Number_Rings2
Number_Bonds155
Rotat_Bonds49
Unbranched_Chain15
Chiral_Centers13
ONatoms17
HB_Donor11
HB_Acceptor12
OpenEye_HB_Donors11
OpenEye_HB_Acceptors13
Lipinski_HB_Donors11
Lipinski_HB_Acceptors17
Lipinski_Violations4
XLogP30
XLogP7.53
logP5.3301
PSA295.2
MR246.631
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-924.81402
PM7_Total_Energy_ev-11958.82798
PM7_Electronic_Energy_ev-158875.07365
PM7_Dipole_Debye6.32074
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.569
PM7_LUMO_Energy_ev-0.972
PM7_COSMO_Area_square_ang939.6
PM7_COSMO_Volue_cubic_ang1202.38
PM7_Electron_Affinity_ev0.972
PM7_Ionization_Energy_ev9.569
PM7_Energy_Gap_ev8.597
PM7_Global_Hardness_ev4.2985
PM7_Global_Softness_ev0.23263929277654996
PM7_Chemical_Potential_ev-5.2705
PM7_Electronigativity_ev5.2705
PM7_Back_Donation_Energy_ev-1.074625
PM7_Electrophilicity_ev3.2311469407933
OPENEYE_Name[(2~{S},3~{R})-2-(hexadecanoylamino)-3-hydroxy-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)(CCCCCCCCCCCCCCC)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(=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
InChI1/C46H90NO16P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(49)33(47-36(50)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-60-64(58,59)63-45-42(56)40(54)39(53)41(55)44(45)62-46-43(57)38(52)37(51)35(31-48)61-46/h33-35,37-46,48-49,51-57H,3-32H2,1-2H3,(H,47,50)(H,58,59)/f/h47,58H
InChI_3D1S/C46H90NO16P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(49)33(47-36(50)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-60-64(58,59)63-45-42(56)40(54)39(53)41(55)44(45)62-46-43(57)38(52)37(51)35(31-48)61-46/h33-35,37-46,48-49,51-57H,3-32H2,1-2H3,(H,47,50)(H,58,59)/t33-,34+,35+,37+,38-,39+,40-,41+,42-,43-,44+,45-,46+/m0/s1
AuxInfo1/1/N:14,13,18,17,21,20,24,23,27,26,30,29,33,32,36,35,37,34,38,31,39,28,40,25,41,22,42,19,43,15,16,44,45,46,11,1,9,6,2,3,4,5,10,7,8,12,47,58,59,48,56,55,51,52,53,54,57,49,60,63,50,61,62,64/E:(58,59)/F:14,13,18,17,21,20,24,23,27,26,30,29,33,32,36,35,37,34,38,31,39,28,40,25,41,22,42,19,43,15,16,44,45,46,11,1,9,6,2,3,4,5,10,7,8,12,47,58,59,48,56,55,51,52,53,54,57,60,49,63,50,61,62,64/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5s7;s6;s6;s9;s10;;;s1;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s34;s33;s36;s37;s38;s39;s40;s41;s42;;s44;s43s45;s1s45;d1;;s11s12;s2;s3;s4;s5;s6;s9;s10;s16;s46;;s7s12;s8;s44;d49s60s62s63;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;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/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;-18.5107,3.2086,0;-4.9992,22.5516,0;-4.7001,5.504,0;-2.5903,1.1954,0;-17.5242,3.3726,0;-4.8353,21.5652,0;-5.6866,5.34,0;-16.5378,3.5365,0;-4.6713,20.5787,0;-6.6731,5.1761,0;-15.5513,3.7005,0;-4.5074,19.5922,0;-7.6595,5.0121,0;-14.5648,3.8644,0;-4.3434,18.6058,0;-8.646,4.8481,0;-13.5784,4.0284,0;-4.1795,17.6193,0;-9.6325,4.6842,0;-12.5919,4.1923,0;-4.0155,16.6328,0;-10.619,4.5202,0;-11.6054,4.3563,0;-3.8516,15.6464,0;-3.6876,14.6599,0;-3.5236,13.6734,0;-3.3597,12.687,0;-3.1957,11.7005,0;-3.0318,10.714,0;-2.8678,9.7276,0;-2.7039,8.7411,0;-2.212,5.7817,0;-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;-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;-18.4287,2.7154,0;-18.5927,3.7018,0;-19.0039,3.1266,0;-5.4925,22.4697,0;-4.506,22.6336,0;-5.0812,23.0449,0;-4.7821,5.9972,0;-4.6182,5.0107,0;-2.5025,.7032,0;-2.6781,1.6877,0;-17.6062,3.8658,0;-17.4423,2.8793,0;-4.3421,21.6472,0;-5.3285,21.4832,0;-5.7686,5.8332,0;-5.6046,4.8468,0;-16.6197,4.0297,0;-16.4558,3.0433,0;-4.1781,20.6607,0;-5.1646,20.4967,0;-6.5911,4.6828,0;-6.7551,5.6693,0;-15.6333,4.1937,0;-15.4693,3.2072,0;-4.0141,19.6742,0;-5.0006,19.5103,0;-7.5776,4.5189,0;-7.7415,5.5053,0;-14.6468,4.3577,0;-14.4829,3.3712,0;-3.8502,18.6877,0;-4.8367,18.5238,0;-8.564,4.3549,0;-8.728,5.3414,0;-13.6603,4.5216,0;-13.4964,3.5351,0;-3.6862,17.7013,0;-4.6727,17.5373,0;-9.5505,4.191,0;-9.7145,5.1774,0;-12.6739,4.6856,0;-12.5099,3.6991,0;-3.5223,16.7148,0;-4.5087,16.5509,0;-10.537,4.027,0;-10.7009,5.0135,0;-11.6874,4.8495,0;-11.5234,3.863,0;-3.3583,15.7283,0;-4.3448,15.5644,0;-3.1944,14.7419,0;-4.1808,14.5779,0;-3.0304,13.7554,0;-4.0169,13.5915,0;-2.8665,12.7689,0;-3.8529,12.605,0;-2.7025,11.7825,0;-3.689,11.6185,0;-2.5385,10.796,0;-3.525,10.632,0;-2.3746,9.8095,0;-3.3611,9.6456,0;-2.2106,8.8231,0;-3.1971,8.6591,0;-1.7188,5.8637,0;-2.7052,5.6997,0;-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;-1.3778,8.3867,0;-3.0462,3.1767,0;
DuplicatesChEBI186248_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186248_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186248_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186248_s0.sdf