CompChem-Database: details for selected entry

ChEBI183194_s0 (98051)

FormulaC48H91NO12S
MW906.31
InChIKeyYKQKWZCXBGRDPT-JKDDCCOTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds153
Rotat_Bonds49
Unbranched_Chain22
Chiral_Centers8
ONatoms13
HB_Donor7
HB_Acceptor9
OpenEye_HB_Donors7
OpenEye_HB_Acceptors10
Lipinski_HB_Donors7
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP10.82
logP10.5536
PSA220.69
MR252.39
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-653.47239
PM7_Total_Energy_ev-11033.88041
PM7_Electronic_Energy_ev-150404.48908
PM7_Dipole_Debye6.10951
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.643
PM7_LUMO_Energy_ev-0.488
PM7_COSMO_Area_square_ang865.16
PM7_COSMO_Volue_cubic_ang1260.88
PM7_Electron_Affinity_ev0.488
PM7_Ionization_Energy_ev9.643
PM7_Energy_Gap_ev9.155
PM7_Global_Hardness_ev4.5775
PM7_Global_Softness_ev0.2184598580010923
PM7_Chemical_Potential_ev-5.0655
PM7_Electronigativity_ev5.0655
PM7_Back_Donation_Energy_ev-1.144375
PM7_Electrophilicity_ev2.802762452211906
OPENEYE_Name[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-2-[(~{E},2~{S},3~{R})-3-hydroxy-2-[[(~{Z},2~{S})-2-hydroxytetracos-15-enoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)tetrahydropyran-4-yl] hydrogen sulfate
SMILESC(=CCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O)O)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)[C@H](CCCCCCCCCCCC/C=CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)O
InChI1/C48H91NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h17-18,34,36,40-46,48,50-54H,3-16,19-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/f/h49,56H
InChI_3D1S/C48H91NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h17-18,34,36,40-46,48,50-54H,3-16,19-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b18-17-,36-34+/t40-,41+,42-,43+,44-,45+,46-,48+/m0/s1
AuxInfo1/1/N:11,12,17,18,22,23,27,28,29,32,24,35,19,38,13,37,1,2,14,20,25,30,33,34,36,31,39,26,40,21,41,15,42,3,43,4,44,16,45,48,46,47,9,7,8,6,5,10,49,56,57,58,54,55,50,51,52,59,61,53,60,62/E:(56,57,58)/F:11,12,17,18,22,23,27,28,29,32,24,35,19,38,13,37,1,2,14,20,25,30,33,34,36,31,39,26,40,21,41,15,42,3,43,4,44,16,45,48,46,47,9,7,8,6,5,10,49,56,57,58,54,55,50,59,51,52,61,53,60,62/E:(57,58)/CRV:62.6/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;;;s1;s2;s3;s9;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24s27;s25;s26;s28;s30;s31;s32;s33;s34;s35s37;s36;s39;s40;s41;s42;s43;;s4;s5s44;s45s46;s5s48;d5;;;s9s10;s7;s8;s16;s46;s47;;s6;s10s45;d51d52s59s60;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;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;s47;s48;s49;s54;s55;s56;s57;s58;s59;/rC:-13.1088,9.8491,0;-12.939,8.8637,0;1.9563,6.963,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.9603,14.9673,0;6.4506,19.1614,0;-12.3402,10.4889,0;-12.0007,8.5179,0;2.302,7.9013,0;-2.5903,1.1954,0;-7.7288,14.3275,0;6.1049,18.223,0;-11.5717,11.1287,0;-11.0623,8.1722,0;2.6477,8.8396,0;-8.4974,13.6878,0;5.7592,17.2847,0;-10.8031,11.7684,0;-10.124,7.8265,0;2.9934,9.778,0;-9.266,13.048,0;5.4134,16.3464,0;-10.0345,12.4082,0;-9.1857,7.4808,0;3.3392,10.7163,0;5.0677,15.408,0;-8.2473,7.1351,0;3.6849,11.6547,0;4.722,14.4697,0;-7.309,6.7894,0;4.0306,12.593,0;4.3763,13.5313,0;-6.3706,6.4437,0;-5.4323,6.0979,0;-4.494,5.7522,0;-3.5556,5.4065,0;-2.6173,5.0608,0;-1.6789,4.7151,0;1.5589,3.3794,0;2.2504,5.2561,0;-.7406,4.3694,0;1.9046,4.3177,0;.9663,4.6634,0;.3675,3.0382,0;2.5323,-1.4663,0;.999,-2.7504,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;3.1887,4.9103,0;-1.0863,3.431,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.2132,2.441,0;1.7656,-2.1083,0;-13.578,10.022,0;-13.3233,8.5438,0;1.4636,6.8781,0;3.0888,6.2793,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-6.6404,14.583,0;-7.2802,15.3516,0;-6.576,15.2872,0;6.9198,18.9885,0;5.9814,19.3342,0;6.6234,19.6306,0;-12.0204,10.1046,0;-12.6601,10.8732,0;-11.8278,8.9871,0;-12.1735,8.0488,0;2.7712,7.7285,0;1.8328,8.0742,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.0487,14.7118,0;-7.409,13.9432,0;5.6357,18.3959,0;6.574,18.0502,0;-11.2518,10.7444,0;-11.8916,11.513,0;-10.8895,8.6414,0;-11.2352,7.7031,0;3.1169,8.6668,0;2.1786,9.0125,0;-8.8173,14.072,0;-8.1775,13.3035,0;5.29,17.4576,0;6.2283,17.1119,0;-10.4832,11.3842,0;-11.123,12.1527,0;-9.9511,8.2957,0;-10.2969,7.3573,0;3.4626,9.6051,0;2.5243,9.9508,0;-9.5859,13.4323,0;-8.9461,12.6637,0;4.9443,16.5192,0;5.8826,16.1735,0;-9.7147,12.0239,0;-10.3544,12.7925,0;-9.0128,7.95,0;-9.3585,7.0116,0;3.8083,10.5435,0;2.87,10.8892,0;4.5986,15.5809,0;5.5369,15.2352,0;-8.0745,7.6043,0;-8.4202,6.6659,0;4.154,11.4818,0;3.2157,11.8275,0;4.2528,14.6425,0;5.1912,14.2968,0;-7.1361,7.2585,0;-7.4818,6.3202,0;4.4998,12.4202,0;3.5614,12.7659,0;3.9071,13.7042,0;4.8455,13.3585,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-3.3828,5.8757,0;-3.7285,4.9374,0;-2.4444,5.53,0;-2.7901,4.5916,0;-1.5061,5.1843,0;-1.8518,4.2459,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;-.5677,4.8385,0;2.3738,4.1449,0;.8814,5.1562,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.573,5.2302,0;-.7664,3.0468,0;2.9002,-2.7887,0;
DuplicatesChEBI183194_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183194_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183194_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183194_s0.sdf