CompChem-Database: details for selected entry

ChEBI2999 (964)

FormulaC42H68O15
MW812.99
InChIKeyGQPGGSOQFNPVJI-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms125
Number_Heavy_Atoms57
Number_Rings7
Number_Bonds131
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers20
ONatoms15
HB_Donor10
HB_Acceptor11
OpenEye_HB_Donors10
OpenEye_HB_Acceptors14
Lipinski_HB_Donors10
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP1.17
logP0.8252
PSA256.29
MR203.744
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-690.5435
PM7_Total_Energy_ev-10507.16395
PM7_Electronic_Energy_ev-134640.90537
PM7_Dipole_Debye3.72495
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.093
PM7_LUMO_Energy_ev0.453
PM7_COSMO_Area_square_ang700.21
PM7_COSMO_Volue_cubic_ang979.92
PM7_Electron_Affinity_ev-0.453
PM7_Ionization_Energy_ev9.093
PM7_Energy_Gap_ev9.546
PM7_Global_Hardness_ev4.773
PM7_Global_Softness_ev0.20951183741881416
PM7_Chemical_Potential_ev-4.32
PM7_Electronigativity_ev4.32
PM7_Back_Donation_Energy_ev-1.19325
PM7_Electrophilicity_ev1.9549968573224388
OPENEYE_Name(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{R},11~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-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)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)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[C@]3([C@H]([C@]2(C)CO)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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/f/h52H
InChI_3D1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
AuxInfo1/1/N:37,38,36,39,34,35,1,4,5,9,10,6,8,7,11,12,40,41,42,2,13,16,24,25,15,14,19,17,18,21,22,20,23,26,27,3,32,31,33,28,30,29,53,54,55,47,50,48,49,51,52,43,46,44,45,56,57/E:(1,2)(52,53)/F:37,38,36,39,34,35,1,4,5,9,10,6,8,7,11,12,40,41,42,2,13,16,24,25,15,14,19,17,18,21,22,20,23,26,27,3,32,31,33,28,30,29,53,54,55,47,50,48,49,51,52,46,43,44,45,56,57/E:(1,2)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;;s5;s8;;;s2s11;s4;s5;s12;;;s17;s18;s17;s18;s16;s19;s20;s21;s22;s2s6;s3s7s8s13;s9s14s28;s12s14s15;s10s11;s15s23;s28;s30;s31;s32;s32;s33;s24;s25;s33;d3;s24s26;s25s27;s3;s16;s17;s18;s19;s21;s22;s40;s41;s42;s20s26;s23s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-.5799,11.8028,0;.066,12.5794,0;1.4685,15.6778,0;-.2317,10.853,0;2.7698,10.3455,0;1.7265,13.202,0;1.3653,14.16,0;-.0016,15.2856,0;2.4148,11.295,0;-1.0109,15.4495,0;-1.2982,13.7011,0;.4828,8.9659,0;-.2914,13.5333,0;.7728,10.6789,0;2.1149,9.5644,0;.8255,8.0251,0;;.8342,4.2616,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;.4914,5.201,0;1.8194,7.8505,0;-.8675,1.5027,0;2.4659,4.8519,0;.8675,1.5027,0;1.139,5.9698,0;1.0674,12.4107,0;.3571,14.326,0;1.4168,11.4621,0;1.1239,9.7335,0;-1.6578,14.6548,0;2.462,8.6233,0;.429,11.641,0;1.7676,10.5256,0;1.4696,8.7951,0;-2.8011,15.9797,0;-3.1621,13.7606,0;3.5928,7.2877,0;-2.5903,1.1954,0;3.3349,5.3467,0;3.9737,9.5049,0;1.1172,16.614,0;0,2.0104,0;2.1296,5.7991,0;2.455,15.514,0;-.8977,7.7205,0;1.1236,-1.3417,0;-.1507,4.089,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.1506,5.9677,0;-3.5748,1.0198,0;4.2038,5.8416,0;4.8375,10.0086,0;1.2132,2.441,0;1.4792,6.9101,0;-1.0726,11.888,0;-.7239,10.7649,0;-.2303,10.353,0;3.0924,9.9635,0;3.2013,10.598,0;2.0502,12.821,0;2.1572,13.4558,0;1.8567,14.2525,0;1.3596,14.66,0;.4899,15.3775,0;-.0076,15.7856,0;2.9064,11.3861,0;2.4105,11.795,0;-.8465,15.9217,0;-1.4475,15.6932,0;-1.7896,13.609,0;-1.2931,13.2011,0;.1608,9.3484,0;.0501,8.7155,0;.2019,13.4519,0;.4532,10.2944,0;1.7954,9.1798,0;.8258,7.5251,0;-.321,-.3833,0;.8328,3.7616,0;-1.36,.5838,0;2.2505,3.8319,0;1.0376,.0273,0;.0583,4.9511,0;2.2532,7.6019,0;-1.0404,1.9719,0;2.7858,4.4676,0;1.3597,1.4149,0;.706,6.2198,0;.0442,11.9601,0;.8139,11.3218,0;.1098,11.2561,0;2.2358,10.701,0;1.9429,10.0574,0;1.2993,10.3503,0;1.0004,8.6223,0;1.9388,8.968,0;1.6424,8.3259,0;-2.4225,16.3063,0;-3.1796,15.653,0;-3.1277,16.3582,0;-3.4176,14.1904,0;-2.9067,13.3308,0;-3.5919,13.5052,0;3.2112,6.9646,0;3.9744,7.6108,0;3.9159,6.9061,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.5823,4.9122,0;3.0874,5.7812,0;4.2256,9.0729,0;3.7218,9.9368,0;2.7726,15.9002,0;-1.0686,7.2506,0;.9521,-1.8113,0;-.3222,3.6193,0;-1.9551,-1.2359,0;2.9122,.4164,0;-.6431,5.8814,0;-3.7449,.5497,0;4.6354,5.589,0;5.2716,9.7605,0;
DuplicatesChEBI2999
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2999.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2999.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2999.sdf