CompChem-Database: details for selected entry

ChEBI4446 (1756)

FormulaC45H72O16
MW869.05
InChIKeyTVXISIJXIXGTQS-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms61
Number_Rings8
Number_Bonds140
Rotat_Bonds16
Unbranched_Chain1
Chiral_Centers21
ONatoms16
HB_Donor9
HB_Acceptor10
OpenEye_HB_Donors9
OpenEye_HB_Acceptors15
Lipinski_HB_Donors9
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP2.86
logP1.5943
PSA254.52
MR217.059
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-727.80222
PM7_Total_Energy_ev-11224.99953
PM7_Electronic_Energy_ev-151964.26775
PM7_Dipole_Debye4.24503
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.134
PM7_LUMO_Energy_ev0.807
PM7_COSMO_Area_square_ang732.56
PM7_COSMO_Volue_cubic_ang1043.87
PM7_Electron_Affinity_ev-0.807
PM7_Ionization_Energy_ev9.134
PM7_Energy_Gap_ev9.941
PM7_Global_Hardness_ev4.9705
PM7_Global_Softness_ev0.20118700331958556
PM7_Chemical_Potential_ev-4.1635
PM7_Electronigativity_ev4.1635
PM7_Back_Donation_Energy_ev-1.242625
PM7_Electrophilicity_ev1.7437614173624383
OPENEYE_Name(4~{a}~{R},5~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{S},3~{R},4~{S},5~{S})-3-[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-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(CO6)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)O)C(=O)O)(C)C
Canonical_SMILESO[C@H]1[C@@H](O)CO[C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)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/C45H72O16/c1-40(2)14-15-45(39(54)55)22(16-40)21-8-9-27-42(5)12-11-29(41(3,4)26(42)10-13-43(27,6)44(21,7)17-28(45)49)59-37-34(31(51)24(47)19-57-37)61-38-35(32(52)25(48)20-58-38)60-36-33(53)30(50)23(46)18-56-36/h8,22-38,46-53H,9-20H2,1-7H3,(H,54,55)/f/h54H
InChI_3D1S/C45H72O16/c1-40(2)14-15-45(39(54)55)22(16-40)21-8-9-27-42(5)12-11-29(41(3,4)26(42)10-13-43(27,6)44(21,7)17-28(45)49)59-37-34(31(51)24(47)19-57-37)61-38-35(32(52)25(48)20-58-38)60-36-33(53)30(50)23(46)18-56-36/h8,22-38,46-53H,9-20H2,1-7H3,(H,54,55)/t22-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,42-,43+,44+,45+/m0/s1
AuxInfo1/1/N:42,43,44,45,40,41,39,1,4,5,6,9,8,10,7,11,12,13,15,14,2,16,21,23,22,18,17,20,19,24,26,25,27,29,28,30,32,31,3,37,38,35,36,33,34,52,54,53,51,55,57,56,58,46,50,47,49,48,59,60,61/E:(1,2)(3,4)(54,55)/F:42,43,44,45,40,41,39,1,4,5,6,9,8,10,7,11,12,13,15,14,2,16,21,23,22,18,17,20,19,24,26,25,27,29,28,30,32,31,3,37,38,35,36,33,34,52,54,53,51,55,57,56,58,50,46,47,49,48,59,60,61/E:(1,2)(3,4)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;;;;;s2s11;s4;s5;s6;s12;s13;s14;s15;s21;s22;s23;s24;s25;s26;s27;s28;s29;s2s12;s3s7s16s20;s9s17s18;s8s17s33;s10s11;s18s19;s33;s35;s36;s37;s37;s38;s38;d3;s13s30;s14s31;s15s32;s3;s20;s21;s22;s23;s24;s25;s26;s27;s19s32;s28s30;s29s31;s1;s4;s4;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;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s50;s51;s52;s53;s54;s55;s56;s57;s58;/rC:10.3842,4.2959,0;10.3907,5.3059,0;11.3144,8.5791,0;9.506,3.7938,0;6.8836,5.3396,0;6.8753,2.3123,0;12.186,7.332,0;7.7669,5.8371,0;7.7436,2.8111,0;13.0635,6.807,0;12.1566,5.2848,0;9.522,6.8519,0;-.8675,1.5027,0;3.2999,4.3742,0;6.6316,-.1832,0;11.2786,5.8051,0;8.6256,4.3079,0;6.8811,4.3203,0;6.0028,2.8192,0;10.4154,7.3519,0;-.8675,.4975,0;2.4309,4.8794,0;5.9794,-.9481,0;;1.5648,4.3794,0;4.9965,-.7638,0;.8675,.4975,0;1.5589,3.3794,0;4.6592,.1776,0;.8675,1.5027,0;2.428,2.8742,0;5.3113,.9425,0;9.5161,5.8221,0;11.2934,6.8292,0;7.7479,3.8111,0;8.6377,5.3218,0;13.0461,5.7824,0;6.0093,3.8242,0;9.5084,4.8221,0;6.879,3.3162,0;7.7661,4.8316,0;14.7741,6.059,0;13.6205,4.1293,0;5.0234,3.6569,0;5.4212,5.4724,0;10.4544,9.0894,0;0,2.0104,0;3.3029,3.369,0;6.3009,.766,0;12.1863,9.0687,0;9.3086,8.7074,0;-1.4629,-1.1481,0;1.3074,6.2211,0;5.3648,-2.5866,0;1.1236,-1.3417,0;-.1598,4.0823,0;3.2711,-1.0558,0;2.5912,.7997,0;5.657,1.8808,0;1.2132,2.441,0;3.5436,1.5259,0;10.8159,4.0436,0;9.8256,3.4094,0;9.1828,3.4123,0;6.3907,5.2553,0;6.7163,5.8107,0;7.1958,1.9285,0;6.553,1.9301,0;11.8693,7.7189,0;12.5127,7.7105,0;7.4496,6.2235,0;8.0923,6.2166,0;8.2364,2.8961,0;7.9133,2.3407,0;13.242,7.274,0;13.5544,6.712,0;12.4731,4.8977,0;11.8306,4.9057,0;9.0289,6.7692,0;9.3561,7.3236,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.4714,4.8438,0;3.7924,4.2878,0;6.9492,-.5693,0;7.0675,.0617,0;10.8488,6.0607,0;8.6222,3.8079,0;6.8776,3.8203,0;5.5108,2.9086,0;10.7419,7.7306,0;-1.36,.5838,0;2.753,5.2617,0;6.4102,-1.2019,0;-.321,-.3833,0;1.3947,4.8496,0;4.9921,-1.2638,0;1.0376,.0273,0;1.067,3.4686,0;4.2247,-.0698,0;1.3597,1.4149,0;2.1047,2.4928,0;4.8798,1.1951,0;9.0084,4.826,0;10.0083,4.8182,0;9.5045,4.3221,0;7.1264,2.8817,0;6.6315,3.7507,0;6.4445,3.0688,0;8.0112,4.3958,0;7.521,5.2674,0;7.3303,4.5865,0;14.8532,5.5653,0;14.6951,6.5527,0;15.2679,6.138,0;14.0928,4.2934,0;13.1482,3.9652,0;13.7846,3.657,0;5.1071,3.1639,0;4.9397,4.1498,0;4.5305,3.5732,0;5.8921,5.6405,0;4.9503,5.3044,0;5.2532,5.9433,0;12.1923,9.5687,0;8.8151,8.6272,0;-1.9551,-1.2359,0;1.4789,6.6908,0;5.6824,-2.9727,0;.9521,-1.8113,0;-.4797,4.4666,0;3.0968,-1.5245,0;2.9122,.4164,0;
DuplicatesChEBI4446
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4446.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4446.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4446.sdf