CompChem-Database: details for selected entry

ChEBI187569_s0 (101983)

FormulaC42H72O15
MW817.02
InChIKeyHMCPMOZTKYWJSJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms57
Number_Rings6
Number_Bonds134
Rotat_Bonds21
Unbranched_Chain3
Chiral_Centers21
ONatoms15
HB_Donor11
HB_Acceptor11
OpenEye_HB_Donors11
OpenEye_HB_Acceptors15
Lipinski_HB_Donors11
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP1.48
logP0.0906
PSA259.45
MR207.006
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-697.57889
PM7_Total_Energy_ev-10560.75094
PM7_Electronic_Energy_ev-146536.64286
PM7_Dipole_Debye4.68608
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.643
PM7_LUMO_Energy_ev1.067
PM7_COSMO_Area_square_ang675.59
PM7_COSMO_Volue_cubic_ang991.03
PM7_Electron_Affinity_ev-1.067
PM7_Ionization_Energy_ev9.643
PM7_Energy_Gap_ev10.71
PM7_Global_Hardness_ev5.355
PM7_Global_Softness_ev0.18674136321195145
PM7_Chemical_Potential_ev-4.288
PM7_Electronigativity_ev4.288
PM7_Back_Donation_Energy_ev-1.33875
PM7_Electrophilicity_ev1.7168014939309058
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(3~{R},5~{R},6~{R},8~{R},9~{R},10~{S},12~{R},13~{S},14~{R},17~{R})-3,12-dihydroxy-17-[(~{E},1~{S})-5-hydroxy-1,5-dimethyl-1-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-3-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC(=CC(C)(C)O)CC(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)(C)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]([C@]4([C@@H]2C(C)(C)[C@H](O)CC4)C)C[C@H]([C@@H]2[C@@]3(C)CC[C@H]2[C@@](O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)(C/C=C/C(O)(C)C)C)O)[C@H]([C@H]([C@H]1O)O)O
InChI1/C42H72O15/c1-37(2,53)12-9-13-42(8,57-36-33(52)31(50)29(48)24(19-44)56-36)20-10-15-40(6)27(20)21(45)16-25-39(5)14-11-26(46)38(3,4)34(39)22(17-41(25,40)7)54-35-32(51)30(49)28(47)23(18-43)55-35/h9,12,20-36,43-53H,10-11,13-19H2,1-8H3
InChI_3D1S/C42H72O15/c1-37(2,53)12-9-13-42(8,57-36-33(52)31(50)29(48)24(19-44)56-36)20-10-15-40(6)27(20)21(45)16-25-39(5)14-11-26(46)38(3,4)34(39)22(17-41(25,40)7)54-35-32(51)30(49)28(47)23(18-43)55-35/h9,12,20-36,43-53H,10-11,13-19H2,1-8H3/b12-9+/t20-,21-,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,39+,40-,41-,42+/m1/s1
AuxInfo1/0/N:35,36,33,34,30,31,32,37,1,3,4,2,38,6,5,7,8,39,40,12,14,15,22,23,9,13,10,18,19,16,17,20,21,11,24,25,41,29,26,27,28,42,53,54,46,45,49,50,47,48,51,52,55,56,43,44,57/E:(1,2)(3,4)/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;;;s7;;;s3s10;s4;s7s10;s8s11;;;s16;s17;s16;s17;s18;s19;s20;s21;s6s9s11;s5s10;s8s9s27;s11s13;s26;s27;s28;s29;s29;;;;s1;s22;s23;s2s35s36;s12s37s38;s22s24;s23s25;s13;s14;s16;s17;s18;s19;s20;s21;s39;s40;s41;s15s24;s25s42;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-5.3363,7.6991,0;-5.3337,8.6991,0;-2.7435,5.0387,0;3.5014,5.6749,0;-2.4011,4.0884,0;2.513,5.8598,0;.5459,6.2228,0;.5697,3.5569,0;.8819,5.2732,0;-1.103,5.6298,0;2.2061,4.1417,0;-2.0936,5.8156,0;3.8411,4.7284,0;-.4503,6.4009,0;1.5589,3.3794,0;;-6.1016,2.9859,0;-.8675,.4975,0;-6.8704,3.6255,0;.8675,.4975,0;-5.1614,3.3265,0;-.8675,1.5027,0;-6.6972,4.6156,0;.8675,1.5027,0;-4.9881,4.3166,0;1.8676,5.0886,0;-.7606,4.6796,0;.2293,4.5023,0;3.1923,3.9668,0;1.2186,4.3279,0;-.6764,3.6832,0;-.1094,5.4432,0;2.5887,2.3242,0;4.7032,3.0838,0;-6.7007,8.3367,0;-5.6962,10.0661,0;-3.1046,7.5593,0;-4.4716,7.1968,0;-2.5903,1.1954,0;-8.4471,4.6099,0;-6.1984,9.2014,0;-3.6069,6.6946,0;0,2.0104,0;-5.7551,4.9662,0;5.3614,5.5951,0;.153,8.0436,0;1.1236,-1.3417,0;-5.2261,1.4707,0;-1.4629,-1.1481,0;-7.7405,2.1071,0;2.5912,.7997,0;-4.1614,3.3268,0;-3.5748,1.0198,0;-9.4471,4.6066,0;-7.0631,9.7036,0;1.2132,2.441,0;-4.1092,5.8299,0;-5.77,7.4502,0;-4.9,8.948,0;-3.0649,5.4218,0;-3.177,4.7895,0;3.9944,5.7586,0;3.5056,6.1749,0;-2.8715,3.919,0;-2.2316,3.6181,0;2.687,6.3285,0;2.0806,6.1109,0;1.0389,6.3063,0;.5482,6.7228,0;.077,3.4717,0;.5682,3.0569,0;1.2071,5.6531,0;-1.427,5.2491,0;2.5288,4.5236,0;-1.9195,6.2843,0;4.16,4.3433,0;-.8825,6.6524,0;1.9907,3.1273,0;-.321,-.3833,0;-6.4839,2.6636,0;-1.36,.5838,0;-7.3406,3.7954,0;1.0376,.0273,0;-5.0748,2.834,0;-1.0404,1.9719,0;-6.7866,5.1076,0;1.3597,1.4149,0;-4.5184,4.1453,0;1.599,4.0033,0;.8382,4.6524,0;.8941,3.9475,0;-1.1746,3.6411,0;-.1782,3.7253,0;-.6343,3.185,0;.3611,5.6125,0;-.5798,5.2738,0;-.2787,5.9136,0;2.1193,2.4967,0;3.058,2.1518,0;2.4162,1.8549,0;4.4509,2.6521,0;4.9555,3.5155,0;5.1349,2.8316,0;-6.2683,8.0855,0;-7.133,8.5878,0;-6.9518,7.9043,0;-6.1285,10.3172,0;-5.2638,9.815,0;-5.445,10.4984,0;-3.537,7.8104,0;-2.8535,7.9917,0;-2.6723,7.3082,0;-4.2205,7.6292,0;-4.7227,6.7645,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.4455,4.1099,0;-8.4488,5.1099,0;5.793,5.3427,0;-.1672,8.4275,0;.9521,-1.8113,0;-5.4759,1.0376,0;-1.9551,-1.2359,0;-8.2405,2.1055,0;2.9122,.4164,0;-3.9112,2.8939,0;-3.7449,.5497,0;-9.6957,4.1728,0;-7.4968,9.4548,0;
DuplicatesChEBI187569_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187569_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187569_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187569_s0.sdf