CompChem-Database: details for selected entry

ChEBI9228 (4176)

FormulaC42H66O14
MW794.97
InChIKeyBQPYEFAVIPEQIK-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms122
Number_Heavy_Atoms56
Number_Rings7
Number_Bonds128
Rotat_Bonds15
Unbranched_Chain2
Chiral_Centers18
ONatoms14
HB_Donor8
HB_Acceptor10
OpenEye_HB_Donors8
OpenEye_HB_Acceptors12
Lipinski_HB_Donors8
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP4.22
logP2.9743
PSA232.9
MR202.03
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-644.1356
PM7_Total_Energy_ev-10185.27846
PM7_Electronic_Energy_ev-128408.9464
PM7_Dipole_Debye3.95203
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.104
PM7_LUMO_Energy_ev0.205
PM7_COSMO_Area_square_ang698.38
PM7_COSMO_Volue_cubic_ang957.56
PM7_Electron_Affinity_ev-0.205
PM7_Ionization_Energy_ev9.104
PM7_Energy_Gap_ev9.309
PM7_Global_Hardness_ev4.6545
PM7_Global_Softness_ev0.21484584810398538
PM7_Chemical_Potential_ev-4.4495
PM7_Electronigativity_ev4.4495
PM7_Back_Donation_Energy_ev-1.163625
PM7_Electrophilicity_ev2.126764448383285
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8~{a}-carboxy-4,4,6~{a},6~{b},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]-3,5-dihydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)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@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)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)O)O
InChI1/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1
AuxInfo1/1/N:38,39,40,41,36,35,37,1,5,6,7,12,11,13,8,10,9,14,42,2,15,26,18,17,19,23,21,24,20,25,22,16,3,28,27,4,33,34,31,29,32,30,54,51,50,52,49,53,43,47,44,48,46,55,56,45/E:(1,2)(3,4)(49,50)(51,52)/F:38,39,40,41,36,35,37,1,5,6,7,12,11,13,8,10,9,14,42,2,15,26,18,17,19,23,21,24,20,25,22,16,3,28,27,4,33,34,31,29,32,30,54,51,50,52,49,53,47,43,48,44,46,55,56,45/E:(1,2)(3,4)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;s2s14;s3;s5;s6;s7;s16;;s20;s21;s21;s22;s23;s25;s24;s2s8;s4s9s10s15;s12s17s18;s11s17s29;s13s14;s18s19;s29;s31;s32;s33;s33;s34;s34;s26;d3;d4;s16s27;s26s28;s3;s4;s20;s21;s23;s24;s25;s42;s19s27;s22s28;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;s41;s42;s42;s47;s48;s49;s50;s51;s52;s53;s54;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;1.5133,11.9124,0;-.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;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;2.6377,-3.6084,0;;1.7746,-4.1135,0;2.6376,-2.6083,0;.8675,.4975,0;.9026,-3.6135,0;.8675,1.5027,0;1.7656,-2.1083,0;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;.4501,7.8817,0;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;3.9822,5.7249,0;-.8229,-3.3215,0;-3.2346,1.9602,0;1.1674,12.8507,0;0,2.0104,0;.8937,-2.6083,0;-2.9305,.2551,0;2.4988,11.7428,0;-1.4629,-1.1481,0;4.3605,-3.301,0;2.906,-5.4485,0;3.2329,-.9627,0;2.5912,.7997,0;-1.8089,-3.1546,0;1.2132,2.441,0;1.1236,-1.3417,0;-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;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;-1.36,.5838,0;2.8106,-4.0775,0;-.321,-.3833,0;1.4547,-4.4978,0;3.1301,-2.6947,0;1.0376,.0273,0;.7339,-4.0841,0;1.3597,1.4149,0;2.0866,-1.725,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;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;4.2315,5.2915,0;4.4156,5.9742,0;3.7328,6.1582,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-3.4227,.1673,0;2.8186,12.1271,0;-1.9551,-1.2359,0;4.6827,-3.6834,0;2.7373,-5.9192,0;3.7251,-.8749,0;2.9122,.4164,0;-2.1276,-3.5399,0;
DuplicatesChEBI9228
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9228.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9228.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9228.sdf