CompChem-Database: details for selected entry

ChEBI184397_s0 (99126)

FormulaC44H85NO11S
MW836.22
InChIKeyAURCBSWGPREGRQ-YCBSZNLYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds142
Rotat_Bonds45
Unbranched_Chain19
Chiral_Centers7
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP10.85
logP10.2464
PSA200.46
MR232.474
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-618.75536
PM7_Total_Energy_ev-10166.90966
PM7_Electronic_Energy_ev-123634.4618
PM7_Dipole_Debye5.61353
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.573
PM7_LUMO_Energy_ev-0.675
PM7_COSMO_Area_square_ang886.15
PM7_COSMO_Volue_cubic_ang1159.8
PM7_Electron_Affinity_ev0.675
PM7_Ionization_Energy_ev9.573
PM7_Energy_Gap_ev8.898
PM7_Global_Hardness_ev4.449
PM7_Global_Softness_ev0.22476961114857272
PM7_Chemical_Potential_ev-5.124
PM7_Electronigativity_ev5.124
PM7_Back_Donation_Energy_ev-1.11225
PM7_Electrophilicity_ev2.9507053270397843
OPENEYE_Name[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-2-[(~{E},2~{S},3~{R})-3-hydroxy-2-(icosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)tetrahydropyran-4-yl] hydrogen sulfate
SMILESC(=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O
InChI1/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,53)/f/h45,51H
InChI_3D1S/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,53)/b33-31+/t37-,38+,39+,41-,42+,43-,44+/m0/s1
AuxInfo1/1/N:10,9,15,14,19,18,23,22,27,26,31,30,35,34,37,32,39,41,40,38,28,36,24,33,20,29,16,25,11,21,1,17,2,12,13,42,44,43,7,3,5,6,4,8,45,52,53,46,50,51,47,48,54,56,49,55,57/E:(51,52,53)/F:10,9,15,14,19,18,23,22,27,26,31,30,35,34,37,32,39,41,40,38,28,36,24,33,20,29,16,25,11,21,1,17,2,12,13,42,44,43,7,3,5,6,4,8,45,52,53,46,50,51,54,47,48,56,49,55,57/E:(52,53)/CRV:57.6/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;;s1;s3;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35;s36;s37;s38;s39s40;;s2;s42s43;s3s44;d3;;;s7s8;s5;s6;s13;s43;;s4;s8s42;d47d48s54s55;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;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;s44;s45;s50;s51;s52;s53;s54;/rC: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;6.4506,19.1614,0;-16.4455,8.0241,0;2.302,7.9013,0;-.7406,4.3694,0;-1.2132,2.441,0;6.1049,18.223,0;-16.0998,8.9625,0;2.6477,8.8396,0;-1.6789,4.7151,0;5.7592,17.2847,0;-15.754,9.9008,0;2.9934,9.778,0;-2.6173,5.0608,0;5.4134,16.3464,0;-14.8157,9.5551,0;3.3392,10.7163,0;-3.5556,5.4065,0;5.0677,15.408,0;-13.8774,9.2094,0;3.6849,11.6547,0;-4.494,5.7522,0;4.722,14.4697,0;-12.939,8.8637,0;4.0306,12.593,0;-5.4323,6.0979,0;4.3763,13.5313,0;-12.0007,8.518,0;-6.3706,6.4437,0;-11.0623,8.1722,0;-7.309,6.7894,0;-10.124,7.8265,0;-8.2473,7.1351,0;-9.1857,7.4808,0;1.5589,3.3794,0;2.2504,5.2561,0;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;-2.1516,2.0953,0;3.1887,4.9103,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.2132,2.441,0;1.7656,-2.1083,0;1.4636,6.8781,0;3.0888,6.2793,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.9198,18.9885,0;5.9814,19.3342,0;6.6234,19.6306,0;-15.9763,7.8513,0;-16.9146,8.197,0;-16.6183,7.555,0;2.7712,7.7285,0;1.8328,8.0742,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;5.6357,18.3959,0;6.574,18.0502,0;-16.5689,9.1353,0;-15.6306,8.7896,0;3.1169,8.6668,0;2.1786,9.0125,0;-1.8518,4.2459,0;-1.5061,5.1843,0;5.29,17.4576,0;6.2283,17.1119,0;-15.5812,10.37,0;-16.2232,10.0737,0;3.4626,9.6051,0;2.5243,9.9508,0;-2.7901,4.5916,0;-2.4444,5.53,0;4.9443,16.5192,0;5.8826,16.1735,0;-14.6428,10.0243,0;-14.9886,9.0859,0;3.8083,10.5435,0;2.87,10.8892,0;-3.7285,4.9374,0;-3.3828,5.8757,0;4.5986,15.5809,0;5.5369,15.2352,0;-13.7045,9.6785,0;-14.0502,8.7402,0;4.154,11.4818,0;3.2157,11.8275,0;-4.6668,5.2831,0;-4.3211,6.2214,0;4.2528,14.6425,0;5.1912,14.2968,0;-12.7662,9.3328,0;-13.1119,8.3945,0;4.4998,12.4202,0;3.5614,12.7659,0;-5.6052,5.6288,0;-5.2594,6.5671,0;3.9071,13.7042,0;4.8455,13.3585,0;-11.8278,8.9871,0;-12.1735,8.0488,0;-6.5435,5.9745,0;-6.1978,6.9128,0;-10.8895,8.6414,0;-11.2352,7.7031,0;-7.4818,6.3202,0;-7.1361,7.2585,0;-9.9511,8.2957,0;-10.2969,7.3574,0;-8.4202,6.6659,0;-8.0745,7.6043,0;-9.0128,7.95,0;-9.3585,7.0116,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.3738,4.1449,0;.8814,5.1562,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;3.573,5.2302,0;2.9002,-2.7887,0;
DuplicatesChEBI184397_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184397_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184397_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184397_s0.sdf