CompChem-Database: details for selected entry

ChEBI188131_s0 (102495)

FormulaC42H66O16
MW826.97
InChIKeyYRHWKFMGEDDGIJ-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms124
Number_Heavy_Atoms58
Number_Rings7
Number_Bonds130
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers20
ONatoms16
HB_Donor9
HB_Acceptor11
OpenEye_HB_Donors9
OpenEye_HB_Acceptors14
Lipinski_HB_Donors9
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP0.68
logP0.6174
PSA262.36
MR203.867
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-707.85993
PM7_Total_Energy_ev-10775.04134
PM7_Electronic_Energy_ev-139775.53186
PM7_Dipole_Debye7.67905
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.353
PM7_LUMO_Energy_ev0.74
PM7_COSMO_Area_square_ang700.31
PM7_COSMO_Volue_cubic_ang991.24
PM7_Electron_Affinity_ev-0.74
PM7_Ionization_Energy_ev9.353
PM7_Energy_Gap_ev10.093
PM7_Global_Hardness_ev5.0465
PM7_Global_Softness_ev0.19815713861091847
PM7_Chemical_Potential_ev-4.3065
PM7_Electronigativity_ev4.3065
PM7_Back_Donation_Energy_ev-1.261625
PM7_Electrophilicity_ev1.8375054245516695
OPENEYE_Name(2~{R},4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{S},10~{S},11~{S},12~{a}~{R},14~{b}~{R})-10-[(3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6~{a},6~{b},9,12~{a}-pentamethyl-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(CCC2(C4(CCC5C(C4C1)(CC(C(C5(C)CO)OC6COC(C(C6O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C)C(=O)O)(C(=O)OC)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](O)C[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)OC)C(=O)O)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)56-24-18-55-33(30(49)28(24)47)58-34-31(50)29(48)27(46)23(17-43)57-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/f/h51H
InChI_3D1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)56-24-18-55-33(30(49)28(24)47)58-34-31(50)29(48)27(46)23(17-43)57-34/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-,37-,38+,39-,40-,41-,42+/m1/s1
AuxInfo1/1/N:36,38,39,35,37,40,1,5,6,11,10,7,9,8,12,13,41,14,42,2,15,18,26,19,17,16,22,20,21,23,24,25,27,28,3,4,31,33,34,29,32,30,54,55,48,51,49,50,52,53,43,47,44,56,45,57,46,58/E:(51,52)/F:36,38,39,35,37,40,1,5,6,11,10,7,9,8,12,13,41,14,42,2,15,18,26,19,17,16,22,20,21,23,24,25,27,28,3,4,31,33,34,29,32,30,54,55,48,51,49,50,52,53,47,43,44,56,45,57,46,58/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;;s9;s6;;;;s2s12;s5;s6;s13;s14;s19;;s21;s20;s21;s18;s22;s23;s24;s2s7;s3s8s9s15;s4s10s12;s11s16s29;s13s16s17;s17s25;s29;s31;s32;s33;s34;;s26;s34;d3;d4;s14s27;s26s28;s3;s18;s20;s21;s22;s23;s24;s41;s42;s4s40;s19s25;s27s28;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:-5.9206,-2.8856,0;-5.9211,-3.8956,0;-6.8256,-7.1742,0;-9.5603,-4.5516,0;-5.0453,-2.3784,0;-2.4139,-3.9087,0;-5.0434,-5.4365,0;-5.9339,-5.9417,0;-7.7046,-5.9322,0;-8.5851,-5.4123,0;-3.2943,-4.4114,0;-7.6872,-3.8849,0;-3.2888,-1.3853,0;-.8675,1.5027,0;-6.8061,-4.4001,0;-4.162,-2.8873,0;-2.4174,-2.8894,0;-2.4234,-.8815,0;-.8675,.4975,0;;2.4264,4.8821,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-1.5479,-1.3832,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;-5.0436,-4.4067,0;-6.8149,-5.4242,0;-8.5738,-4.3877,0;-4.1681,-3.9013,0;-3.2872,-2.3854,0;-1.5486,-2.3882,0;-5.0417,-3.4067,0;-9.1578,-2.738,0;-3.2994,-3.406,0;-2.4212,-1.8854,0;-.5636,-2.2151,0;-11.1819,-3.943,0;3.8989,1.7373,0;-.9508,-4.033,0;-7.6947,-7.6689,0;-9.9116,-5.4878,0;0,2.0104,0;2.4264,2.8717,0;-5.9627,-7.6795,0;-3.553,.4552,0;1.1236,-1.3417,0;1.3028,6.2237,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;4.2446,.7989,0;-.6092,-4.9728,0;-10.1954,-3.7792,0;-1.2077,-.4429,0;1.2132,2.441,0;-6.3538,-2.6358,0;-5.3672,-1.9958,0;-4.7244,-1.995,0;-1.9215,-3.8215,0;-2.2438,-4.3789,0;-4.5508,-5.3509,0;-4.8747,-5.9072,0;-5.6154,-6.3271,0;-6.2581,-6.3223,0;-7.3856,-6.3173,0;-8.029,-6.3126,0;-8.7609,-5.8804,0;-9.0766,-5.3203,0;-2.9747,-4.7959,0;-3.6175,-4.7929,0;-8.0059,-3.4996,0;-7.3634,-3.5039,0;-3.781,-1.4732,0;-3.4612,-.916,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-6.3749,-4.6531,0;-4.1615,-2.3873,0;-2.4169,-2.3894,0;-2.1033,-.4974,0;-1.36,.5838,0;-.321,-.3833,0;2.7475,5.2654,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.0554,-1.4697,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;-5.5417,-3.4057,0;-4.5417,-3.4076,0;-5.0407,-2.9067,0;-9.6291,-2.9049,0;-8.6865,-2.5712,0;-9.3247,-2.2667,0;-3.547,-2.9716,0;-3.0517,-3.8403,0;-2.865,-3.1583,0;-2.6712,-1.4524,0;-2.1712,-2.3184,0;-1.9882,-1.6354,0;-.4771,-2.7076,0;-.6502,-1.7227,0;-.0712,-2.1286,0;-11.2638,-3.4498,0;-11.1,-4.4363,0;-11.6751,-4.0249,0;4.3681,1.9101,0;3.4298,1.5644,0;-.4809,-3.8622,0;-1.4207,-4.2038,0;-5.9657,-8.1795,0;-3.3836,.9256,0;.9521,-1.8113,0;1.4743,6.6934,0;4.3815,6.118,0;2.9122,.4164,0;-.4858,4.4657,0;4.7374,.7141,0;-.1169,-5.0599,0;
DuplicatesChEBI188131_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188131_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188131_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188131_s0.sdf