CompChem-Database: details for selected entry

ChEBI3427 (1250)

FormulaC48H80O18
MW945.15
InChIKeyWWDDJYHDZQBKBW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms66
Number_Rings7
Number_Bonds152
Rotat_Bonds26
Unbranched_Chain3
Chiral_Centers24
ONatoms18
HB_Donor12
HB_Acceptor12
OpenEye_HB_Donors12
OpenEye_HB_Acceptors18
Lipinski_HB_Donors12
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP0.81
logP-0.2492
PSA298.14
MR236.516
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-799.58408
PM7_Total_Energy_ev-12290.91181
PM7_Electronic_Energy_ev-174728.3665
PM7_Dipole_Debye3.47972
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.859
PM7_LUMO_Energy_ev0.777
PM7_COSMO_Area_square_ang776.18
PM7_COSMO_Volue_cubic_ang1178.72
PM7_Electron_Affinity_ev-0.777
PM7_Ionization_Energy_ev8.859
PM7_Energy_Gap_ev9.636
PM7_Global_Hardness_ev4.818
PM7_Global_Softness_ev0.20755500207555003
PM7_Chemical_Potential_ev-4.041
PM7_Electronigativity_ev4.041
PM7_Back_Donation_Energy_ev-1.2045
PM7_Electrophilicity_ev1.6946534869240348
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(~{E},6~{R})-6-[(3~{S},8~{S},9~{R},10~{R},11~{R},13~{R},14~{S},17~{R})-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoxy]tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol
SMILESC1=C2C(CCC(C2(C)C)OC3C(C(C(C(O3)CO)O)O)O)C4(C(C1)C5(CCC(C5(CC4O)C)C(C)CCC=C(C)COC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C
Canonical_SMILESOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C(=C/CC[C@H]([C@H]3CC[C@@]4([C@]3(C)C[C@@H](O)[C@@]3([C@H]4CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C48H80O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-44,49-60H,8,10,12-21H2,1-7H3
InChI_3D1S/C48H80O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-44,49-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1
AuxInfo1/0/N:35,41,36,37,38,39,40,42,3,47,1,6,5,8,7,9,10,45,44,43,46,4,48,13,2,11,26,25,27,12,15,14,21,19,20,18,16,17,24,23,22,29,30,28,31,32,33,34,63,62,52,58,56,57,55,53,54,61,60,59,65,66,51,49,50,64/E:(3,4)/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;;s6;s7;;s2s6;s5;s7;s8;s10;;;;s16;s17;s18;s16;s17;s18;s19;s21;s20;s22;s23;s24;s2s14;s9s12;s10s13s32;s11s12s15;s4;s31;s31;s32;s33;s34;;s3;s4;s25;s26;s27;s42;s13s41s47;s25s28;s27s29;s26s30;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s44;s45;s14s28;s29s43;s30s46;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:4.4189,3.5689,0;3.5553,4.0729,0;4.0148,10.7301,0;3.0293,10.5601,0;5.293,4.065,0;2.695,5.5915,0;7.9257,6.5634,0;1.8241,5.0887,0;7.9185,5.5534,0;5.3102,7.0863,0;3.5599,5.0785,0;5.3,5.0698,0;7.0546,7.0803,0;1.8182,4.0831,0;4.4297,6.5874,0;;.2414,14.3677,0;4.1094,19.4028,0;-.8675,.4975,0;1.1058,14.8704,0;4.9799,18.9107,0;.8675,.4975,0;.2387,13.3677,0;3.245,18.9,0;-.8675,1.5027,0;4.9861,17.9055,0;1.9765,14.3681,0;.8675,1.5027,0;1.1094,12.8653,0;3.2512,17.8948,0;2.6832,3.5803,0;6.1747,5.5659,0;6.182,6.5759,0;4.4283,5.5801,0;2.6839,9.6217,0;3.7982,2.2316,0;2.0365,2.8176,0;6.4264,4.5981,0;7.0463,6.073,0;4.4254,4.5801,0;6.7031,9.0649,0;4.6547,9.9618,0;2.3893,11.3285,0;-1.4725,3.1448,0;5.6013,16.2672,0;2.5713,16.0139,0;5.2947,9.1934,0;5.9347,8.425,0;0,2.0104,0;1.9827,13.363,0;4.1218,17.3925,0;3.8408,8.2354,0;1.1236,-1.3417,0;-1.4823,14.065,0;2.9776,20.7375,0;-1.4629,-1.1481,0;-.022,16.2085,0;5.5651,20.5599,0;2.5912,.7997,0;-.361,11.7236,0;1.5232,18.5871,0;-1.8182,4.0831,0;5.9528,15.331,0;1.2132,2.441,0;1.7494,12.0969,0;2.9113,16.9543,0;4.4159,3.0689,0;4.1875,11.1994,0;5.786,4.1483,0;5.4606,3.5939,0;2.3751,5.9758,0;3.0194,5.972,0;8.1016,7.0315,0;8.4173,6.4723,0;1.3314,5.0038,0;1.654,5.5589,0;8.4185,5.5498,0;7.9149,5.0534,0;4.9917,7.4717,0;5.6342,7.4672,0;3.1249,4.832,0;5.3034,5.5697,0;7.379,7.4608,0;1.3262,4.1724,0;3.937,6.5024,0;-.321,-.3833,0;.0698,14.8373,0;4.428,19.7881,0;-1.36,.5838,0;1.4267,15.2539,0;5.473,18.8274,0;1.0376,.0273,0;-.2535,13.4553,0;3.072,19.3691,0;-1.3597,1.4149,0;5.4778,17.9963,0;2.4693,14.2833,0;1.3597,1.4149,0;.7873,12.4828,0;2.7584,17.9795,0;3.1531,9.4489,0;2.2146,9.7944,0;2.5111,9.1525,0;4.1836,2.5502,0;3.4129,1.913,0;4.1168,1.8462,0;2.4178,2.4942,0;1.6551,3.1409,0;1.7131,2.4362,0;6.9103,4.7239,0;5.9424,4.4723,0;6.5522,4.1142,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;4.9253,4.5786,0;4.4239,4.0801,0;3.9254,4.5816,0;6.3831,9.4491,0;7.0231,8.6807,0;7.0873,9.3849,0;5.0389,10.2817,0;4.2705,9.6418,0;2.0051,11.0085,0;2.7735,11.6485,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.0694,16.4429,0;5.1332,16.0914,0;2.1011,16.1838,0;3.0416,15.8439,0;5.6789,9.5133,0;4.9105,8.8734,0;5.5505,8.105,0;3.3489,8.3251,0;.9521,-1.8113,0;-1.8034,14.4483,0;3.1461,21.2083,0;-1.9551,-1.2359,0;.148,16.6788,0;6.0568,20.6507,0;2.9122,.4164,0;-.8534,11.6371,0;1.1998,18.9685,0;-2.311,4.168,0;6.446,15.2491,0;
DuplicatesChEBI3427
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3427.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3427.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3427.sdf