CompChem-Database: details for selected entry

ChEBI188289_s0 (102639)

FormulaC41H77NO10
MW744.06
InChIKeyOJWZQESYKTYPLG-UBYUDQPVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms52
Number_Rings1
Number_Bonds129
Rotat_Bonds41
Unbranched_Chain14
Chiral_Centers9
ONatoms11
HB_Donor8
HB_Acceptor8
OpenEye_HB_Donors8
OpenEye_HB_Acceptors10
Lipinski_HB_Donors8
Lipinski_HB_Acceptors11
Lipinski_Violations4
XLogP30
XLogP7.45
logP5.8858
PSA189.17
MR209.443
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-540.69053
PM7_Total_Energy_ev-9216.88715
PM7_Electronic_Energy_ev-123211.42726
PM7_Dipole_Debye7.90231
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.682
PM7_LUMO_Energy_ev0.18
PM7_COSMO_Area_square_ang698.28
PM7_COSMO_Volue_cubic_ang1080.19
PM7_Electron_Affinity_ev-0.18
PM7_Ionization_Energy_ev9.682
PM7_Energy_Gap_ev9.862
PM7_Global_Hardness_ev4.931
PM7_Global_Softness_ev0.2027986209693774
PM7_Chemical_Potential_ev-4.751
PM7_Electronigativity_ev4.751
PM7_Back_Donation_Energy_ev-1.23275
PM7_Electrophilicity_ev2.288785337659704
OPENEYE_Name(2~{R})-~{N}-[(~{E},1~{S},2~{R},7~{R})-2,7-dihydroxy-8-methylene-1-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadec-3-enyl]-2-hydroxy-hexadecanamide
SMILESC=C(CCCCCCCCC)C(CCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCC)O)O)O
Canonical_SMILESCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC[C@H](C(=C)CCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI1/C41H77NO10/c1-4-6-8-10-12-13-14-15-16-18-20-22-28-35(46)40(50)42-32(30-51-41-39(49)38(48)37(47)36(29-43)52-41)34(45)27-24-23-26-33(44)31(3)25-21-19-17-11-9-7-5-2/h24,27,32-39,41,43-49H,3-23,25-26,28-30H2,1-2H3,(H,42,50)/f/h42H
InChI_3D1S/C41H77NO10/c1-4-6-8-10-12-13-14-15-16-18-20-22-28-35(46)40(50)42-32(30-51-41-39(49)38(48)37(47)36(29-43)52-41)34(45)27-24-23-26-33(44)31(3)25-21-19-17-11-9-7-5-2/h24,27,32-39,41,43-49H,3-23,25-26,28-30H2,1-2H3,(H,42,50)/b27-24+/t32-,33+,34+,35+,36+,37+,38-,39-,41+/m0/s1
AuxInfo1/1/N:12,11,1,17,16,21,20,24,23,27,26,28,29,30,31,32,25,33,22,34,19,35,13,2,14,18,3,36,15,37,4,41,39,38,40,9,7,6,8,5,10,42,48,50,49,51,46,45,47,43,52,44/F:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1;;;s6;s6;s7;s8;;;s2;s4;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23s25;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35;;s3;s4s18;s5s36;s37s38;s5s41;d5;s9s10;s6;s7;s8;s15;s38;s39;s40;s10s37;s1;s1;s2;s3;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;s39;s40;s41;s42;s45;s46;s47;s48;s49;s50;s51;/rC:6.9121,5.2799,0;3.5816,6.3642,0;2.5961,6.1944,0;6.7423,6.2654,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;13.6594,12.0233,0;-13.8774,9.2094,0;3.9273,7.3025,0;7.5109,6.9051,0;-2.5903,1.1954,0;12.8908,11.3835,0;-12.939,8.8637,0;4.8656,6.9568,0;8.2794,7.5449,0;12.1223,10.7438,0;-12.0007,8.5179,0;9.048,8.1847,0;11.3537,10.104,0;-11.0623,8.1722,0;9.8166,8.8244,0;10.5851,9.4642,0;-10.124,7.8265,0;-9.1857,7.4808,0;-8.2473,7.1351,0;-7.309,6.7894,0;-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;5.8039,6.6111,0;-.7406,4.3694,0;1.9046,4.3177,0;.9663,4.6634,0;.3675,3.0382,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;3.1887,4.9103,0;6.1497,7.5494,0;-1.0863,3.431,0;1.2132,2.441,0;6.5278,4.96,0;7.3812,5.107,0;3.9014,5.9799,0;2.2762,6.5787,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;13.9793,11.639,0;13.3395,12.4076,0;14.0437,12.3432,0;-14.0502,8.7402,0;-13.7045,9.6785,0;-14.3465,9.3822,0;3.4581,7.4754,0;4.1001,7.7717,0;7.8307,6.5209,0;7.191,7.2894,0;-2.5025,.7032,0;-2.6781,1.6877,0;12.5709,11.7678,0;13.2107,10.9992,0;-12.7662,9.3328,0;-13.1119,8.3945,0;4.6928,6.4876,0;5.0385,7.426,0;8.5993,7.1606,0;7.9595,7.9292,0;11.8024,11.128,0;12.4421,10.3595,0;-11.8278,8.9871,0;-12.1735,8.0488,0;9.3679,7.8004,0;8.7281,8.569,0;11.0338,10.4883,0;11.6736,9.7197,0;-10.8895,8.6414,0;-11.2352,7.7031,0;10.1364,8.4402,0;9.4967,9.2087,0;10.2652,9.8485,0;10.905,9.0799,0;-9.9511,8.2957,0;-10.2969,7.3573,0;-9.0128,7.95,0;-9.3585,7.0116,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-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;5.6311,6.1419,0;-.5677,4.8385,0;2.3738,4.1449,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.2736,4.4176,0;5.8298,7.9337,0;-.7664,3.0468,0;
DuplicatesChEBI188289_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188289_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188289_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188289_s0.sdf