CompChem-Database: details for selected entry

ChEBI192178_s0 (105832)

FormulaC47H78O16
MW899.12
InChIKeyHSIIGHDIPGINSY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms63
Number_Rings8
Number_Bonds148
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers24
ONatoms16
HB_Donor10
HB_Acceptor10
OpenEye_HB_Donors10
OpenEye_HB_Acceptors16
Lipinski_HB_Donors10
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP2.9
logP1.2514
PSA257.68
MR227.225
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-729.39707
PM7_Total_Energy_ev-11550.95581
PM7_Electronic_Energy_ev-163290.91201
PM7_Dipole_Debye4.66641
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.098
PM7_LUMO_Energy_ev0.902
PM7_COSMO_Area_square_ang739.95
PM7_COSMO_Volue_cubic_ang1087.66
PM7_Electron_Affinity_ev-0.902
PM7_Ionization_Energy_ev9.098
PM7_Energy_Gap_ev10
PM7_Global_Hardness_ev5
PM7_Global_Softness_ev0.2
PM7_Chemical_Potential_ev-4.098
PM7_Electronigativity_ev4.098
PM7_Back_Donation_Energy_ev-1.25
PM7_Electrophilicity_ev1.6793604
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{S})-2-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},9~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-9-hydroxy-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1=C2C3CC(CC(C3(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)(C)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]3CC(C)(C)C[C@@H]2O)C)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/C47H78O16/c1-22-31(52)34(55)36(57)39(59-22)62-38-35(56)33(54)26(19-48)60-41(38)63-37-32(53)25(50)20-58-40(37)61-30-12-13-44(5)27(45(30,6)21-49)11-14-47(8)28(44)10-9-23-24-17-42(2,3)18-29(51)43(24,4)15-16-46(23,47)7/h9,22,24-41,48-57H,10-21H2,1-8H3
InChI_3D1S/C47H78O16/c1-22-31(52)34(55)36(57)39(59-22)62-38-35(56)33(54)26(19-48)60-41(38)63-37-32(53)25(50)20-58-40(37)61-30-12-13-44(5)27(45(30,6)21-49)11-14-47(8)28(44)10-9-23-24-17-42(2,3)18-29(51)43(24,4)15-16-46(23,47)7/h9,22,24-41,48-57H,10-21H2,1-8H3/t22-,24+,25-,26-,27+,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,43-,44-,45+,46+,47+/m0/s1
AuxInfo1/0/N:38,43,44,40,41,45,39,42,1,3,4,5,8,7,9,6,10,11,46,12,47,27,2,13,18,28,15,14,17,16,22,19,23,20,21,24,25,26,29,30,31,36,33,34,37,32,35,59,60,52,51,56,53,57,54,55,58,48,49,50,61,62,63/E:(2,3)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;s5;s6;;;;s2s10;s3;s4;s5;s11;s12;s18;;;s20;s21;s20;s19;s21;s22;s23;s24;s25;s26;s2s6;s9s13s17;s8s14s15;s7s14s32;s10s11;s15s16;s27;s32;s33;s34;s35;s36;s36;s37;s28;s37;s12s30;s27s29;s28s31;s17;s18;s19;s20;s21;s22;s23;s24;s46;s47;s16s30;s26s29;s25s31;s1;s3;s3;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;s28;s29;s30;s31;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:-.5578,8.0495,0;.0926,8.8223,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;2.4338,7.5242,0;.4882,5.2064,0;1.4011,10.3952,0;-1.265,9.952,0;-.9675,11.6986,0;-.8675,1.5027,0;-.2592,9.7783,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;.0409,11.5289,0;-.8675,.4975,0;;.5316,-7.3804,0;2.6617,-3.5962,0;1.5145,-7.5647,0;3.5321,-3.1038,0;.1943,-6.439,0;.8675,.4975,0;1.7972,-3.0937,0;2.1667,-6.7997,0;3.538,-2.0987,0;.8464,-5.6741,0;.8675,1.5027,0;1.8031,-2.0885,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;3.6925,-5.9427,0;.4501,7.8817,0;-.5917,10.7362,0;1.4739,5.0298,0;1.7821,6.7586,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;4.1527,-.4601,0;3.9822,5.7249,0;0,2.0104,0;1.836,-5.8506,0;2.6735,-1.5859,0;.0302,13.2788,0;-1.4629,-1.1481,0;.642,-.7667,0;-1.1938,-7.6724,0;2.0152,-4.3591,0;.8999,-9.2032,0;3.8668,-4.0462,0;-.9213,-5.0907,0;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;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;1.8931,10.4848,0;1.3984,10.8952,0;-1.757,9.8627,0;-1.2629,9.452,0;-.8003,12.1699,0;-1.4027,11.9449,0;-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;.5329,11.6179,0;-1.36,.5838,0;-.321,-.3833,0;.5272,-7.8804,0;2.9805,-3.9814,0;1.9453,-7.8185,0;4.0251,-3.0204,0;-.2402,-6.6864,0;1.36,.5838,0;1.3052,-3.0044,0;2.4843,-7.1859,0;4.0297,-2.1893,0;.4149,-5.4215,0;1.3597,1.4149,0;1.3103,-2.1734,0;3.4476,-5.5068,0;3.9374,-6.3786,0;4.1284,-5.6978,0;.8331,7.5603,0;.0671,8.2032,0;.1286,7.4987,0;-.5072,11.229,0;-.6762,10.2434,0;-1.0845,10.8207,0;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;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;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;.4617,13.5315,0;-1.9551,-1.2359,0;.4706,-1.2363,0;-1.3681,-8.1411,0;2.1839,-4.8298,0;1.2175,-9.5893,0;4.3585,-4.1368,0;-1.4143,-5.1741,0;4.9971,.5582,0;4.8497,6.7235,0;
DuplicatesChEBI192178_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192178_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192178_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192178_s0.sdf