CompChem-Database: details for selected entry

ChEBI190036_s0 (104132)

FormulaC47H74O19
MW943.09
InChIKeyZIGYVPCMVRRVNL-IOTDILELNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms66
Number_Rings8
Number_Bonds147
Rotat_Bonds21
Unbranched_Chain2
Chiral_Centers24
ONatoms19
HB_Donor11
HB_Acceptor13
OpenEye_HB_Donors11
OpenEye_HB_Acceptors17
Lipinski_HB_Donors11
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP0.5
logP0.41
PSA312.05
MR229.607
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-852.07687
PM7_Total_Energy_ev-12383.40015
PM7_Electronic_Energy_ev-171890.13216
PM7_Dipole_Debye1.76288
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.338
PM7_LUMO_Energy_ev0.814
PM7_COSMO_Area_square_ang757.88
PM7_COSMO_Volue_cubic_ang1099.96
PM7_Electron_Affinity_ev-0.814
PM7_Ionization_Energy_ev9.338
PM7_Energy_Gap_ev10.152
PM7_Global_Hardness_ev5.076
PM7_Global_Softness_ev0.19700551615445233
PM7_Chemical_Potential_ev-4.262
PM7_Electronigativity_ev4.262
PM7_Back_Donation_Energy_ev-1.269
PM7_Electrophilicity_ev1.7892675334909378
OPENEYE_Name(2~{R},4~{a}~{S},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{S},10~{R},12~{a}~{R},14~{b}~{R})-10-[(2~{R},3~{S},4~{S},5~{S})-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-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-2,4~{a}-dicarboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)C(=O)O)(C(=O)O)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2[C@H](OC[C@@H]([C@@H]2O)O)O[C@@H]2CC[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)O)C(=O)O)C)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI1/C47H74O19/c1-21-29(51)32(54)34(56)37(62-21)65-36-33(55)31(53)25(18-48)63-39(36)66-35-30(52)24(50)19-61-38(35)64-28-10-11-43(3)26(44(28,4)20-49)9-12-46(6)27(43)8-7-22-23-17-42(2,40(57)58)13-15-47(23,41(59)60)16-14-45(22,46)5/h7,21,23-39,48-56H,8-20H2,1-6H3,(H,57,58)(H,59,60)/f/h57,59H
InChI_3D1S/C47H74O19/c1-21-29(51)32(54)34(56)37(62-21)65-36-33(55)31(53)25(18-48)63-39(36)66-35-30(52)24(50)19-61-38(35)64-28-10-11-43(3)26(44(28,4)20-49)9-12-46(6)27(43)8-7-22-23-17-42(2,40(57)58)13-15-47(23,41(59)60)16-14-45(22,46)5/h7,21,23-39,48-56H,8-20H2,1-6H3,(H,57,58)(H,59,60)/t21-,23+,24-,25-,26+,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,42+,43-,44+,45+,46+,47+/m0/s1
AuxInfo1/1/N:40,42,43,45,41,44,1,5,6,7,13,12,11,8,10,9,14,46,15,47,29,2,16,20,30,18,17,19,24,21,25,22,23,26,27,28,31,32,33,4,3,36,37,39,34,38,35,62,63,55,59,56,60,57,58,61,49,54,48,53,50,51,52,64,65,66/E:(57,58)(59,60)/F:40,42,43,45,41,44,1,5,6,7,13,12,11,8,10,9,14,46,15,47,29,2,16,20,30,18,17,19,24,21,25,22,23,26,27,28,31,32,33,4,3,36,37,39,34,38,35,62,63,55,59,56,60,57,58,61,54,49,53,48,50,51,52,64,65,66/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s10;s6;s7;;;s2s14;s5;s6;s7;s15;s20;;;s22;s23;s22;s21;s23;s24;s25;s26;s27;s28;s2s8;s3s9s10s16;s4s11s14;s13s17s18;s12s17s34;s18s19;s29;s34;s36;s37;s38;s39;s30;s39;d3;d4;s15s32;s29s31;s30s33;s3;s4;s20;s21;s22;s23;s24;s25;s26;s46;s47;s19s32;s28s31;s27s33;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;s47;s47;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:-.5578,8.0495,0;.0926,8.8223,0;1.5133,11.9124,0;-3.1286,10.0224,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;-.9675,11.6986,0;2.4338,7.5242,0;.4882,5.2064,0;-1.265,9.952,0;-.8675,1.5027,0;-.2592,9.7783,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;;.2723,-8.0842,0;2.6617,-3.5962,0;1.2553,-8.2684,0;3.5321,-3.1038,0;-.065,-7.1428,0;.8675,.4975,0;1.7972,-3.0937,0;1.9074,-7.5035,0;3.538,-2.0987,0;.5872,-6.3778,0;.8675,1.5027,0;1.8031,-2.0885,0;1.0929,8.6477,0;.3939,10.5672,0;-1.619,10.9077,0;1.1338,5.9702,0;1.4368,7.6971,0;2.4653,4.8522,0;3.4332,-6.6464,0;.4501,7.8817,0;-2.7545,12.2393,0;1.4739,5.0298,0;1.7821,6.7586,0;3.5882,3.51,0;4.1527,-.4601,0;3.9822,5.7249,0;1.1674,12.8507,0;-3.1218,9.0225,0;0,2.0104,0;1.5767,-6.5543,0;2.6735,-1.5859,0;2.4988,11.7428,0;-3.998,10.5165,0;-1.4629,-1.1481,0;.642,-.7667,0;-1.4531,-8.3762,0;2.0152,-4.3591,0;.6406,-9.9069,0;4.1178,-4.7529,0;-1.1806,-5.7945,0;4.5039,.4762,0;4.8489,6.2235,0;1.2132,2.441,0;1.1922,-4.7357,0;1.4629,-1.1481,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;1.8931,10.4848,0;1.3984,10.8952,0;.5329,11.6179,0;.0378,12.0289,0;-.8003,12.1699,0;-1.4027,11.9449,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-1.757,9.8627,0;-1.2629,9.452,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.2336,9.6939,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;.2679,-8.5842,0;2.9805,-3.9814,0;1.686,-8.5222,0;4.0251,-3.0204,0;-.4995,-7.3902,0;1.36,.5838,0;1.3052,-3.0044,0;2.225,-7.8897,0;4.0297,-2.1893,0;.1556,-6.1253,0;1.3597,1.4149,0;1.3103,-2.1734,0;3.1883,-6.2105,0;3.6781,-7.0824,0;3.8691,-6.4016,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;4.6208,-.6357,0;3.6845,-.2845,0;3.7328,6.1582,0;4.2315,5.2915,0;2.8186,12.1271,0;-4.4293,10.2636,0;-1.9551,-1.2359,0;.4706,-1.2363,0;-1.6274,-8.8448,0;2.1839,-4.8298,0;.9583,-10.2931,0;4.6095,-4.8436,0;-1.6736,-5.8779,0;4.9971,.5582,0;4.8497,6.7235,0;
DuplicatesChEBI190036_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190036_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190036_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190036_s0.sdf