CompChem-Database: details for selected entry

ChEBI189963_s0 (104071)

FormulaC41H66O13
MW766.96
InChIKeyYOFVOAYCIARLQE-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms120
Number_Heavy_Atoms54
Number_Rings7
Number_Bonds126
Rotat_Bonds14
Unbranched_Chain2
Chiral_Centers18
ONatoms13
HB_Donor8
HB_Acceptor9
OpenEye_HB_Donors8
OpenEye_HB_Acceptors12
Lipinski_HB_Donors8
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP3.33
logP2.4919
PSA215.83
MR196.613
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-601.49593
PM7_Total_Energy_ev-9766.8687
PM7_Electronic_Energy_ev-127082.70465
PM7_Dipole_Debye5.83472
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.159
PM7_LUMO_Energy_ev1.019
PM7_COSMO_Area_square_ang646.17
PM7_COSMO_Volue_cubic_ang947.48
PM7_Electron_Affinity_ev-1.019
PM7_Ionization_Energy_ev9.159
PM7_Energy_Gap_ev10.178
PM7_Global_Hardness_ev5.089
PM7_Global_Softness_ev0.19650225977598743
PM7_Chemical_Potential_ev-4.07
PM7_Electronigativity_ev4.07
PM7_Back_Donation_Energy_ev-1.27225
PM7_Electrophilicity_ev1.627520141481627
OPENEYE_Name(4~{a}~{R},5~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{R},12~{a}~{R},14~{b}~{R})-5-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILESC1=C2C3CC(CCC3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C)C)O)C(=O)O)(C)C
Canonical_SMILESO[C@@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)CO[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)O)C)C
InChI1/C41H66O13/c1-36(2)14-15-41(35(49)50)21(16-36)20-8-9-25-38(5)12-11-27(37(3,4)24(38)10-13-39(25,6)40(20,7)17-26(41)43)54-34-32(48)30(46)29(45)23(53-34)19-52-33-31(47)28(44)22(42)18-51-33/h8,21-34,42-48H,9-19H2,1-7H3,(H,49,50)/f/h49H
InChI_3D1S/C41H66O13/c1-36(2)14-15-41(35(49)50)21(16-36)20-8-9-25-38(5)12-11-27(37(3,4)24(38)10-13-39(25,6)40(20,7)17-26(41)43)54-34-32(48)30(46)29(45)23(53-34)19-52-33-31(47)28(44)22(42)18-51-33/h8,21-34,42-48H,9-19H2,1-7H3,(H,49,50)/t21-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+,33-,34-,38+,39-,40-,41-/m1/s1
AuxInfo1/1/N:37,38,39,40,35,36,34,1,4,5,6,9,8,10,7,11,12,13,41,2,14,19,25,16,15,18,17,20,22,21,23,24,26,27,3,32,33,30,31,28,29,47,46,48,50,49,51,52,42,45,43,54,44,53/E:(1,2)(3,4)(49,50)/F:37,38,39,40,35,36,34,1,4,5,6,9,8,10,7,11,12,13,41,2,14,19,25,16,15,18,17,20,22,21,23,24,26,27,3,32,33,30,31,28,29,47,46,48,50,49,51,52,45,42,43,54,44,53/E:(1,2)(3,4)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;;s2s11;s4;s5;s6;s12;s13;s19;;s21;s20;s21;s22;s23;s24;s2s12;s3s7s14s18;s9s15s16;s8s15s28;s10s11;s16s17;s28;s30;s31;s32;s32;s33;s33;s25;d3;s13s26;s25s27;s3;s18;s19;s20;s21;s22;s23;s24;s17s27;s26s41;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s45;s46;s47;s48;s49;s50;s51;s52;/rC:-5.4516,6.1828,0;-6.1118,5.4184,0;-8.9383,3.5269,0;-4.4575,5.9951,0;-3.4648,3.1174,0;-1.4945,5.4157,0;-8.7925,5.0415,0;-4.4598,3.3119,0;-2.4788,5.5995,0;-9.1196,6.0103,0;-7.4419,6.5802,0;-6.4538,3.6784,0;-.8675,1.5027,0;-7.1113,5.6146,0;-4.1211,5.0327,0;-2.8016,3.8915,0;-1.1594,4.4639,0;-7.458,3.8776,0;-.8675,.4975,0;;2.2194,6.024,0;2.5568,5.0826,0;.8675,.4975,0;1.2365,6.2083,0;1.9046,4.3177,0;.8675,1.5027,0;.5844,5.4434,0;-5.7812,4.4582,0;-7.7871,4.8449,0;-3.1309,4.8413,0;-4.7881,4.269,0;-8.4416,6.7787,0;-1.8164,3.7034,0;-5.1265,5.2141,0;-2.1486,4.6541,0;-3.8068,4.0765,0;-9.936,7.6893,0;-7.8062,8.4092,0;-.9576,3.191,0;-2.4382,2.0676,0;1.5589,3.3794,0;-8.615,2.5807,0;0,2.0104,0;.9151,4.4942,0;-9.9195,3.7201,0;-7.4952,2.128,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.2349,7.774,0;4.0775,5.9486,0;2.5912,.7997,0;-.2712,7.0967,0;-.2875,4.9536,0;1.2132,2.441,0;-5.6164,6.6549,0;-4.4513,6.495,0;-3.964,6.0757,0;-3.0351,2.8618,0;-3.6432,2.6503,0;-1.4894,5.9157,0;-1.0012,5.4974,0;-8.8025,4.5416,0;-9.2866,4.9654,0;-4.469,2.812,0;-4.9537,3.2342,0;-2.909,5.8545,0;-2.3028,6.0675,0;-9.5584,5.7707,0;-9.4315,6.401,0;-7.4316,7.0801,0;-6.9479,6.6572,0;-6.0248,3.4214,0;-6.6335,3.2118,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-6.9501,5.1413,0;-3.7942,5.411,0;-2.4746,4.2697,0;-.843,4.0767,0;-7.9521,3.8012,0;-1.36,.5838,0;-.321,-.3833,0;2.7124,6.1075,0;2.8756,4.6974,0;1.0376,.0273,0;1.4121,6.6764,0;2.3362,4.0652,0;1.3597,1.4149,0;.2668,5.8295,0;-5.5045,5.5415,0;-4.7992,5.5921,0;-4.7485,4.8868,0;-2.2422,4.163,0;-2.055,5.1453,0;-1.6574,4.5606,0;-3.7106,4.5672,0;-3.9031,3.5859,0;-3.3162,3.9803,0;-10.1962,7.2624,0;-9.6759,8.1163,0;-10.363,7.9495,0;-8.272,8.5908,0;-7.3403,8.2277,0;-7.6246,8.8751,0;-.7014,3.6204,0;-1.2138,2.7616,0;-.5282,2.9349,0;-1.9709,1.8899,0;-2.9056,2.2452,0;-2.6159,1.6002,0;2.0281,3.2065,0;1.0898,3.5522,0;-10.2484,3.3435,0;-7.0676,1.8688,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.6701,8.0201,0;4.509,5.6961,0;2.9122,.4164,0;-.2668,7.5966,0;
DuplicatesChEBI189963_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189963_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189963_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189963_s0.sdf