CompChem-Database: details for selected entry

ChEBI2961 (938)

FormulaC42H66O15
MW810.97
InChIKeyFXYSHYMHTAACSV-CBLWPEHYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms123
Number_Heavy_Atoms57
Number_Rings7
Number_Bonds129
Rotat_Bonds17
Unbranched_Chain2
Chiral_Centers20
ONatoms15
HB_Donor9
HB_Acceptor11
OpenEye_HB_Donors9
OpenEye_HB_Acceptors13
Lipinski_HB_Donors9
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP2.82
logP1.9467
PSA253.13
MR203.192
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-693.67797
PM7_Total_Energy_ev-10480.644
PM7_Electronic_Energy_ev-136790.18426
PM7_Dipole_Debye5.33563
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.235
PM7_LUMO_Energy_ev-0.042
PM7_COSMO_Area_square_ang679.55
PM7_COSMO_Volue_cubic_ang969.73
PM7_Electron_Affinity_ev0.042
PM7_Ionization_Energy_ev9.235
PM7_Energy_Gap_ev9.193
PM7_Global_Hardness_ev4.5965
PM7_Global_Softness_ev0.21755683672359405
PM7_Chemical_Potential_ev-4.6385
PM7_Electronigativity_ev4.6385
PM7_Back_Donation_Energy_ev-1.149125
PM7_Electrophilicity_ev2.3404418851299904
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{R},12~{a}~{R},14~{a}~{R},14~{b}~{R})-11-carboxy-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,14~{b}-hexamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C)(C(=O)O)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(CC2)C(=O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/f/h50,52H
InChI_3D1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,37+,38+,39-,40+,41+,42+/m0/s1
AuxInfo1/1/N:37,36,38,40,35,39,1,5,6,7,11,10,13,9,12,8,14,41,42,2,15,26,18,17,19,23,22,20,21,24,16,25,3,27,28,4,31,30,32,34,29,33,54,55,52,51,49,50,53,43,47,44,48,46,56,45,57/E:(50,51)(52,53)/F:37,36,38,40,35,39,1,5,6,7,11,10,13,9,12,8,14,41,42,2,15,26,18,17,19,23,22,20,21,24,16,25,3,27,28,4,31,30,32,34,29,33,54,55,52,51,49,50,53,47,43,48,44,46,56,45,57/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s6;s7;s8;s9;;s2s14;s3;s5;s6;s7;s16;s20;;s22;s22;s21;s23;s24;s25;s2s8;s4s9s14;s12s13s15;s11s17s18;s10s17s29;s18s19;s29;s30;s31;s32;s33;s34;s26;s34;d3;d4;s16s28;s26s27;s3;s4;s20;s21;s22;s23;s24;s41;s42;s19s28;s25s27;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-.2986,8.7533,0;.3519,9.526,0;-2.5903,1.1954,0;-2.8693,10.7262,0;.044,7.8014,0;3.0425,7.2763,0;1.0847,4.9673,0;2.0159,10.1389,0;-.7082,12.4024,0;2.6931,8.2279,0;.7475,5.9102,0;1.6604,11.099,0;.3002,12.2326,0;-1.0057,10.6557,0;.0001,10.482,0;-.8675,1.5027,0;1.0475,7.6214,0;2.383,6.499,0;2.0775,4.7869,0;-.8675,.4975,0;;5.3113,.9776,0;5.3172,-.0224,0;4.4452,1.4776,0;.8675,.4975,0;4.4481,-.5276,0;3.5762,.9724,0;.8675,1.5027,0;1.3522,9.3515,0;-1.3597,11.6115,0;.6532,11.2709,0;1.3931,6.674,0;1.6961,8.4008,0;2.7246,5.5559,0;.7094,8.5855,0;-2.4952,12.9431,0;-.3324,11.44,0;1.7332,5.7336,0;2.0414,7.4623,0;3.8475,4.2137,0;3.3325,-1.8759,0;4.2414,6.4286,0;-3.2346,1.9602,0;-2.8625,9.7262,0;0,2.0104,0;3.5732,-.0327,0;-2.9305,.2551,0;-3.7387,11.2203,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;2.695,-2.6463,0;5.1082,6.9273,0;1.4725,3.1448,0;2.5912,.7997,0;-.7907,8.8414,0;-.4487,7.7162,0;.0425,7.3014,0;3.3628,6.8924,0;3.4755,7.5263,0;.5918,4.8832,0;1.082,4.4673,0;2.3375,9.756,0;2.4482,10.3902,0;-.5411,12.8736,0;-1.1434,12.6487,0;3.1852,8.3161,0;2.6917,8.7279,0;.4277,6.2946,0;.3132,5.6623,0;2.1523,11.1885,0;1.6577,11.599,0;.7922,12.3216,0;.2971,12.7326,0;-1.4977,10.5665,0;-1.0036,10.1557,0;.4929,10.3977,0;-1.0404,1.9719,0;.7257,7.2388,0;2.0613,6.1163,0;2.5098,4.5357,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;4.7662,1.8609,0;1.0376,.0273,0;4.7714,-.909,0;3.4047,1.4421,0;1.3597,1.4149,0;.3264,8.9069,0;1.0924,8.264,0;.3879,8.2025,0;-2.1148,13.2675,0;-2.8757,12.6187,0;-2.8196,13.3236,0;-.2479,11.9328,0;-.4169,10.9472,0;-.8252,11.5245,0;1.263,5.5635,0;1.9033,5.2634,0;2.2034,5.9037,0;1.5721,7.2897,0;2.5106,7.6349,0;2.214,6.9931,0;3.464,3.8929,0;4.231,4.5346,0;4.1684,3.8302,0;3.7178,-2.1946,0;2.9473,-1.5571,0;4.4908,5.9952,0;3.9921,6.862,0;-3.4227,.1673,0;-4.17,10.9673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;2.8254,2.7281,0;2.8693,-3.115,0;5.5409,6.6766,0;
DuplicatesChEBI2961
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2961.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2961.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2961.sdf