CompChem-Database: details for selected entry

ChEBI185176 (99834)

FormulaC41H62O16
MW810.93
InChIKeyCGACRJSIKAAWCW-KULMCARWNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms119
Number_Heavy_Atoms57
Number_Rings6
Number_Bonds124
Rotat_Bonds20
Unbranched_Chain2
Chiral_Centers16
ONatoms16
HB_Donor8
HB_Acceptor12
OpenEye_HB_Donors8
OpenEye_HB_Acceptors12
Lipinski_HB_Donors8
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP2.86
logP3.0196
PSA267.04
MR200.557
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-711.24399
PM7_Total_Energy_ev-10598.86063
PM7_Electronic_Energy_ev-131578.26453
PM7_Dipole_Debye10.84342
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.217
PM7_LUMO_Energy_ev-0.042
PM7_COSMO_Area_square_ang705.5
PM7_COSMO_Volue_cubic_ang966.67
PM7_Electron_Affinity_ev0.042
PM7_Ionization_Energy_ev9.217
PM7_Energy_Gap_ev9.175
PM7_Global_Hardness_ev4.5875
PM7_Global_Softness_ev0.21798365122615804
PM7_Chemical_Potential_ev-4.6295
PM7_Electronigativity_ev4.6295
PM7_Back_Donation_Energy_ev-1.146875
PM7_Electrophilicity_ev2.3359422615803815
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8~{a}-carboxy-4-(hydroxymethyl)-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-4-[(1~{S},2~{R})-2-carboxy-1-(carboxymethoxy)-2-hydroxy-ethoxy]-3,5-dihydroxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILESOC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]([C@H](C(=O)O)O)OCC(=O)O)O
InChI1/C41H62O16/c1-36(2)13-15-41(35(52)53)16-14-39(5)20(21(41)17-36)7-8-23-37(3)11-10-24(38(4,19-42)22(37)9-12-40(23,39)6)55-34-27(46)29(26(45)30(57-34)32(50)51)56-33(28(47)31(48)49)54-18-25(43)44/h7,21-24,26-30,33-34,42,45-47H,8-19H2,1-6H3,(H,43,44)(H,48,49)(H,50,51)(H,52,53)/f/h43,48,50,52H
InChI_3D1S/C41H62O16/c1-36(2)13-15-41(35(52)53)16-14-39(5)20(21(41)17-36)7-8-23-37(3)11-10-24(38(4,19-42)22(37)9-12-40(23,39)6)55-34-27(46)29(26(45)30(57-34)32(50)51)56-33(28(47)31(48)49)54-18-25(43)44/h7,21-24,26-30,33-34,42,45-47H,8-19H2,1-6H3,(H,43,44)(H,48,49)(H,50,51)(H,52,53)/t21-,22+,23+,24-,26-,27+,28-,29-,30-,33-,34+,37-,38-,39+,40+,41-/m0/s1
AuxInfo1/1/N:35,36,33,37,32,34,1,7,8,9,14,13,15,10,12,11,16,38,39,2,17,20,19,21,5,22,24,40,23,18,6,3,41,25,4,30,28,31,26,29,27,53,44,49,51,52,54,45,50,42,47,43,48,57,55,56,46/E:(1,2)(43,44)(48,49)(50,51)(52,53)/F:35,36,33,37,32,34,1,7,8,9,14,13,15,10,12,11,16,38,39,2,17,20,19,21,5,22,24,40,23,18,6,3,41,25,4,30,28,31,26,29,27,53,49,44,51,52,54,50,45,47,42,48,43,57,55,56,46/E:(1,2)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;;;;s10;;s8;s9;s12;;s2s16;s3;s7;s8;s9;s18;s22;s23;s24;s2s10;s4s11s12s17;s14s19s20;s13s19s26;s15s16;s20s21;s26;s28;s29;s30;s30;s31;s5;s31;s6;s40;d3;d4;d5;d6;s18s25;s3;s4;s5;s6;s22;s24;s39;s40;s21s25;s23s41;s38s41;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s41;s47;s48;s49;s50;s51;s52;s53;s54;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;1.5133,11.9124,0;3.6918,-4.4083,0;.2323,-3.3924,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;3.0497,-3.6417,0;3.9822,5.7249,0;.999,-2.7504,0;1.7656,-2.1083,0;-3.2346,1.9602,0;1.1674,12.8507,0;3.3488,-5.3477,0;-.7071,-3.0495,0;0,2.0104,0;-2.9305,.2551,0;2.4988,11.7428,0;4.6767,-4.2356,0;.405,-4.3774,0;-1.2077,-.4429,0;2.5912,.7997,0;4.8489,6.2235,0;.3569,-1.9837,0;1.2132,2.441,0;1.1236,-1.3417,0;2.4077,-2.875,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;1.8931,10.4848,0;1.3984,10.8952,0;.5329,11.6179,0;.0378,12.0289,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;2.6664,-3.9627,0;3.4331,-3.3206,0;4.2315,5.2915,0;3.7328,6.1582,0;1.32,-3.1337,0;2.149,-1.7873,0;-3.4227,.1673,0;2.8186,12.1271,0;4.9978,-4.619,0;.0217,-4.6984,0;-1.6999,-.5306,0;2.9122,.4164,0;5.2816,5.9729,0;-.1356,-2.0701,0;
DuplicatesChEBI185176
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185176.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185176.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185176.sdf