CompChem-Database: details for selected entry

ChEBI186242_s0 (100788)

FormulaC47H74O18
MW927.09
InChIKeyLCTCCRXVCJMLTE-IWCQHFETNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms65
Number_Rings8
Number_Bonds146
Rotat_Bonds19
Unbranched_Chain2
Chiral_Centers22
ONatoms18
HB_Donor10
HB_Acceptor12
OpenEye_HB_Donors10
OpenEye_HB_Acceptors16
Lipinski_HB_Donors10
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP2.44
logP1.4376
PSA291.82
MR228.445
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-809.03208
PM7_Total_Energy_ev-12088.08452
PM7_Electronic_Energy_ev-169872.67961
PM7_Dipole_Debye5.47046
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.004
PM7_LUMO_Energy_ev-0.003
PM7_COSMO_Area_square_ang765.53
PM7_COSMO_Volue_cubic_ang1095.43
PM7_Electron_Affinity_ev0.003
PM7_Ionization_Energy_ev9.004
PM7_Energy_Gap_ev9.001
PM7_Global_Hardness_ev4.5005
PM7_Global_Softness_ev0.22219753360737696
PM7_Chemical_Potential_ev-4.5035
PM7_Electronigativity_ev4.5035
PM7_Back_Donation_Energy_ev-1.125125
PM7_Electrophilicity_ev2.2532509998889014
OPENEYE_Name(2~{R},3~{R},4~{R},5~{S},6~{S})-6-[[(3~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-8~{a}-carboxy-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-5-hydroxy-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O[C@H]([C@@H]2O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)C(=O)O)O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-33(55)34(63-39-32(54)30(52)29(51)24(19-48)61-39)35(36(65-40)37(56)57)64-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-55H,9-20H2,1-7H3,(H,56,57)(H,58,59)/f/h56,58H
InChI_3D1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-33(55)34(63-39-32(54)30(52)29(51)24(19-48)61-39)35(36(65-40)37(56)57)64-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-55H,9-20H2,1-7H3,(H,56,57)(H,58,59)/t22-,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,38-,39-,40+,44+,45-,46-,47-/m1/s1
AuxInfo1/1/N:43,44,45,46,41,40,42,1,5,6,7,12,11,13,8,10,9,14,47,15,2,16,21,30,19,18,20,23,26,24,27,28,29,25,22,17,3,31,33,32,4,38,39,36,34,37,35,62,55,56,58,57,59,60,61,48,53,49,54,50,52,63,65,64,51/E:(1,2)(3,4)(56,57)(58,59)/F:43,44,45,46,41,40,42,1,5,6,7,12,11,13,8,10,9,14,47,15,2,16,21,30,19,18,20,23,26,24,27,28,29,25,22,17,3,31,33,32,4,38,39,36,34,37,35,62,55,56,58,57,59,60,61,53,48,54,49,50,52,63,65,64,51/E:(1,2)(3,4)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;;s2s14;s3;s5;s6;s7;s15;s17;s21;;s22;s24;s23;s24;s25;s26;s27;s29;s28;s2s8;s4s9s10s16;s12s18s19;s11s18s34;s13s14;s19s20;s34;s36;s37;s38;s38;s39;s39;s30;d3;d4;s15s31;s17s32;s30s33;s3;s4;s21;s23;s24;s26;s27;s28;s29;s47;s20s32;s22s31;s25s33;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:1.6495,10.2272,0;2.3044,10.9962,0;-.1598,4.0874,0;3.7432,14.0779,0;1.9865,9.2734,0;4.9818,8.7306,0;3.0105,6.4332,0;3.9721,11.5993,0;3.6222,12.5614,0;2.2686,13.703,0;4.638,9.6843,0;2.6788,7.378,0;1.2613,13.8787,0;.9535,12.1338,0;-.8675,1.5027,0;1.9583,11.9542,0;1.5648,4.3846,0;2.9889,9.0875,0;4.3178,7.9573,0;4.0022,6.247,0;-.8675,.4975,0;1.5589,3.3794,0;;5.4938,-.3715,0;2.4235,2.8768,0;6.147,.3857,0;.8675,.4975,0;4.5103,-.1901,0;3.2939,3.3692,0;5.8134,1.334,0;.8675,1.5027,0;3.2998,4.3744,0;4.1767,.7581,0;3.3038,10.8157,0;2.616,12.7393,0;3.3289,8.138,0;3.6421,9.8631,0;.6051,13.0916,0;4.6538,7.0122,0;2.6564,10.0535,0;3.6635,7.1957,0;3.9818,8.9226,0;-.5226,14.4299,0;-.9096,12.2152,0;5.7688,5.6634,0;5.5235,7.5058,0;7.5405,1.6159,0;-.7996,4.856,0;3.4029,15.0182,0;0,2.0104,0;2.4353,4.8872,0;4.8266,1.525,0;-.5054,3.1491,0;4.7277,13.9025,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.8791,-2.01,0;7.2547,-.969,0;1.8525,.6702,0;3.5239,-.3541,0;5.0193,3.6613,0;8.5275,1.777,0;3.651,5.3107,0;1.2132,2.441,0;3.5392,1.5286,0;1.1578,10.3182,0;1.4933,9.1911,0;1.982,8.7734,0;5.2999,8.3449,0;5.4162,8.9781,0;2.5171,6.352,0;3.0049,5.9332,0;4.2914,11.2145,0;4.4058,11.848,0;4.1146,12.6481,0;3.6224,13.0614,0;2.7611,13.7891,0;2.2685,14.203,0;5.1307,9.7696,0;4.6395,10.1843,0;2.3613,7.7643,0;2.2431,7.1327,0;1.4312,14.3489,0;.8276,14.1275,0;.461,12.0474,0;.9527,11.6338,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.4506,11.867,0;1.3947,4.8547,0;2.6648,8.7067,0;3.9938,7.5765,0;4.4331,5.9933,0;-1.36,.5838,0;1.067,3.4686,0;-.321,-.3833,0;5.9238,-.6265,0;2.1002,2.4954,0;6.5829,.6306,0;1.0376,.0273,0;4.5059,-.6901,0;3.4612,2.898,0;5.8207,1.8339,0;1.3597,1.4149,0;3.7915,4.2837,0;3.7415,.512,0;2.2753,10.3772,0;3.0375,9.7298,0;2.3327,9.6724,0;3.1923,7.0284,0;4.1347,7.363,0;3.8308,6.7245,0;3.5115,8.7527,0;4.452,9.0924,0;4.1516,8.4523,0;-.1402,14.7521,0;-.9049,14.1077,0;-.8447,14.8122,0;-1.16,12.648,0;-.6592,11.7824,0;-1.3424,11.9648,0;5.3835,5.3448,0;6.1542,5.982,0;6.0874,5.2781,0;5.7703,7.0709,0;5.2767,7.9406,0;5.9583,7.7526,0;7.6211,1.1224,0;7.46,2.1093,0;-.9982,3.0642,0;5.0498,14.2849,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.1968,-2.3962,0;7.7482,-.8885,0;2.1735,.2869,0;3.3483,-.8222,0;5.3381,3.2761,0;8.844,1.3899,0;
DuplicatesChEBI186242_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186242_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186242_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186242_s0.sdf