CompChem-Database: details for selected entry

ChEBI4490 (1784)

FormulaC42H66O15
MW810.97
InChIKeyYYXPXYDYZRXSJH-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms123
Number_Heavy_Atoms57
Number_Rings7
Number_Bonds129
Rotat_Bonds17
Unbranched_Chain2
Chiral_Centers19
ONatoms15
HB_Donor9
HB_Acceptor11
OpenEye_HB_Donors9
OpenEye_HB_Acceptors13
Lipinski_HB_Donors9
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP2.17
logP1.381
PSA253.13
MR202.782
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-682.67746
PM7_Total_Energy_ev-10480.51671
PM7_Electronic_Energy_ev-135360.43175
PM7_Dipole_Debye5.93222
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.061
PM7_LUMO_Energy_ev0.622
PM7_COSMO_Area_square_ang696.47
PM7_COSMO_Volue_cubic_ang965.06
PM7_Electron_Affinity_ev-0.622
PM7_Ionization_Energy_ev9.061
PM7_Energy_Gap_ev9.683
PM7_Global_Hardness_ev4.8415
PM7_Global_Softness_ev0.20654755757513169
PM7_Chemical_Potential_ev-4.2195
PM7_Electronigativity_ev4.2195
PM7_Back_Donation_Energy_ev-1.210375
PM7_Electrophilicity_ev1.8387049726324487
OPENEYE_Name(3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-8~{a}-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicene-4-carboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(CCC5(C4C1)C)OC6C(C(C(C(O6)CO)O)O)O)(C(=O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C42H66O15/c1-37(2)13-15-42(36(53)57-34-32(50)30(48)28(46)23(19-44)55-34)16-14-39(4)20(21(42)17-37)7-8-24-38(3)11-10-26(41(6,35(51)52)25(38)9-12-40(24,39)5)56-33-31(49)29(47)27(45)22(18-43)54-33/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/f/h51H
InChI_3D1S/C42H66O15/c1-37(2)13-15-42(36(53)57-34-32(50)30(48)28(46)23(19-44)55-34)16-14-39(4)20(21(42)17-37)7-8-24-38(3)11-10-26(41(6,35(51)52)25(38)9-12-40(24,39)5)56-33-31(49)29(47)27(45)22(18-43)54-33/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-,38+,39+,40+,41-,42-/m0/s1
AuxInfo1/1/N:39,40,37,35,38,36,1,5,6,7,12,11,13,8,10,9,14,42,41,2,15,26,25,16,17,18,22,21,20,19,24,23,28,27,4,3,34,32,29,33,31,30,55,54,51,50,49,48,53,52,44,47,43,46,45,57,56/E:(1,2)(51,52)/F:39,40,37,35,38,36,1,5,6,7,12,11,13,8,10,9,14,42,41,2,15,26,25,16,17,18,22,21,20,19,24,23,28,27,4,3,34,32,29,33,31,30,55,54,51,50,49,48,53,52,47,44,43,46,45,57,56/E:(1,2)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;s2s14;s5;s6;s7;;;s19;s20;s19;s20;s21;s22;s23;s24;s2s8;s3s9s10s15;s4s17s18;s12s16s17;s11s16s29;s13s14;s29;s31;s32;s33;s34;s34;s25;s26;d3;d4;s25s27;s26s28;s4;s19;s20;s21;s22;s23;s24;s41;s42;s3s27;s18s28;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:1.2334,7.5427,0;.8789,6.5969,0;.5734,3.2096,0;-3.5463,10.053,0;.5921,8.3252,0;-2.4093,7.8173,0;-1.3364,10.648,0;-.4844,5.4628,0;.1717,4.6769,0;1.8328,4.0635,0;-1.7617,7.0373,0;-.7033,9.8722,0;2.8399,4.2407,0;2.5361,5.9863,0;1.5301,5.8136,0;-.4137,8.1592,0;-2.0477,8.7703,0;-2.3324,10.486,0;;-2.5735,14.9492,0;-.8675,.4975,0;-3.5614,14.7941,0;.8675,.4975,0;-1.9407,14.1748,0;-.8675,1.5027,0;-3.9202,13.8551,0;.8675,1.5027,0;-2.2995,13.2358,0;-.1223,6.4269,0;1.1784,4.8517,0;-2.685,9.5448,0;-1.0563,8.9365,0;-.7643,7.2077,0;3.1894,5.204,0;.2274,7.3637,0;-3.8227,8.2151,0;-1.4057,7.9996,0;-1.3754,5.5679,0;4.7048,4.3288,0;4.3159,6.5432,0;-2.5903,1.1954,0;-5.0715,12.5371,0;-.412,3.0398,0;-3.5368,11.053,0;0,2.0104,0;-3.2911,13.0712,0;-4.417,9.5613,0;1.1236,-1.3417,0;-1.045,15.8014,0;-1.4629,-1.1481,0;-3.5302,16.5438,0;2.5912,.7997,0;-.4384,13.2772,0;-3.5748,1.0198,0;-5.7293,11.7839,0;1.2132,2.441,0;-2.3115,12.2359,0;1.7267,7.6243,0;1.028,8.5702,0;.4264,8.7969,0;-2.8396,8.0719,0;-2.7337,7.4368,0;-.9001,10.8921,0;-1.5011,11.1201,0;-.9155,5.7161,0;-.8078,5.0814,0;-.2619,4.428,0;.3415,4.2066,0;1.3989,3.815,0;2.0029,3.5933,0;-2.196,6.7895,0;-1.5932,6.5665,0;-.2734,9.6169,0;-.377,10.251,0;2.8399,3.7407,0;3.3323,4.1542,0;2.9698,6.235,0;2.3668,6.4568,0;1.0374,5.7283,0;-.2384,8.6274,0;-1.8725,9.2386,0;-2.8239,10.5781,0;-.321,-.3833,0;-2.7366,15.4218,0;-1.36,.5838,0;-4.0523,14.8892,0;1.0376,.0273,0;-1.614,14.5533,0;-1.0404,1.9719,0;-4.3487,14.1128,0;1.3597,1.4149,0;-1.8083,13.1421,0;.6958,7.1889,0;-.2411,7.5386,0;.4022,7.8322,0;-4.2026,8.5401,0;-3.4428,7.89,0;-4.1477,7.8352,0;-1.8742,8.1743,0;-.9372,7.8248,0;-1.5804,7.5311,0;-1.8439,5.7425,0;-.9069,5.3933,0;-1.55,5.0993,0;4.4548,3.8958,0;4.9549,4.7618,0;5.1378,4.0788,0;4.6985,6.2213,0;3.9333,6.865,0;4.6377,6.9258,0;-2.5025,.7032,0;-2.6781,1.6877,0;-5.448,12.866,0;-4.6949,12.2082,0;-4.8476,9.8154,0;.9521,-1.8113,0;-1.0376,16.3014,0;-1.9551,-1.2359,0;-3.9587,16.8015,0;2.9122,.4164,0;-.0017,13.5207,0;-3.7449,.5497,0;-6.2199,11.8805,0;
DuplicatesChEBI4490
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4490.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4490.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4490.sdf