CompChem-Database: details for selected entry

ChEBI191295 (105131)

FormulaC50H72O2
MW705.12
InChIKeyFMUTWECJHLYSSS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms124
Number_Heavy_Atoms52
Number_Rings2
Number_Bonds125
Rotat_Bonds18
Unbranched_Chain4
Chiral_Centers4
ONatoms2
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors2
Lipinski_Violations2
XLogP30
XLogP11.29
logP13.4272
PSA40.46
MR233.878
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-27.31495
PM7_Total_Energy_ev-7701.80999
PM7_Electronic_Energy_ev-82562.32675
PM7_Dipole_Debye0.39281
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.852
PM7_LUMO_Energy_ev-0.733
PM7_COSMO_Area_square_ang852.83
PM7_COSMO_Volue_cubic_ang1020.95
PM7_Electron_Affinity_ev0.733
PM7_Ionization_Energy_ev7.852
PM7_Energy_Gap_ev7.119
PM7_Global_Hardness_ev3.5595
PM7_Global_Softness_ev0.2809383340356792
PM7_Chemical_Potential_ev-4.2925
PM7_Electronigativity_ev4.2925
PM7_Back_Donation_Energy_ev-0.889875
PM7_Electrophilicity_ev2.588222538277848
OPENEYE_Name(~{E})-4-[(1~{R},5~{R})-5-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{R},5~{R})-5-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethyl-cyclohex-3-en-1-yl]-2-methyl-but-2-en-1-ol
SMILESC1=C(C(C(C(C1)CC=C(C)CO)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2C(=CCC(C2(C)C)CC=C(C)CO)C)C)C)C)C)C
Canonical_SMILESOC/C(=C/C[C@H]1CC=C([C@H](C1(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@@H]1C(=CC[C@@H](C1(C)C)C/C=C(/CO)C)C)C)C)/C)/C)C)/C
InChI1/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-28,33-34,45-48,51-52H,29-32,35-36H2,1-12H3
InChI_3D1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-28,33-34,45-48,51-52H,29-32,35-36H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+/t45-,46-,47+,48+/m0/s1
AuxInfo1/0/N:37,38,39,40,41,42,35,36,43,44,45,46,5,6,7,8,11,12,9,10,13,14,19,20,15,16,1,2,47,48,27,28,17,18,49,50,21,22,23,24,25,26,3,4,31,32,29,30,33,34,51,52/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;w5;;;w7;w8;s5;s6;s7;s8;;;w15;w16;;;s9w11;s10w12;w13s15;w14s16;w19;w20;s1;s2;s3s17;s4s18;s27;s28;s29s31;s30s32;s3;s4;s21;s22;s23;s24;s25;s26;s33;s33;s34;s34;s19s31;s20s32;s25;s26;s49;s50;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s27;s27;s28;s28;s29;s30;s31;s32;s35;s35;s35;s36;s36;s36;s37;s37;s37;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;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;/rC:;-7.1058,-9.7547,0;-.8675,.4975,0;-7.1087,-8.7547,0;-7.7587,.2736,0;-8.0989,-.6668,0;-5.1095,2.5055,0;-7.4907,-4.077,0;-5.4497,1.5651,0;-7.1505,-3.1367,0;-6.7743,.4492,0;-7.4546,-1.4315,0;-4.125,2.6811,0;-6.8464,-4.8418,0;-2.4963,2.0919,0;-6.5423,-6.547,0;-1.852,1.3271,0;-6.8824,-7.4873,0;3.5748,1.0198,0;-4.4352,-12.3407,0;-6.4341,1.3896,0;-7.7948,-2.3719,0;-3.4807,1.9163,0;-7.1866,-5.7822,0;3.9149,.0795,0;-5.0795,-13.1054,0;.8675,.4975,0;-6.2412,-10.2573,0;-.8675,1.5027,0;-6.2381,-8.2521,0;.8675,1.5027,0;-5.3706,-9.7547,0;0,2.0104,0;-5.3647,-8.7495,0;-2.3818,-.3797,0;-8.6255,-7.8819,0;-7.0784,2.1543,0;-8.7793,-2.5475,0;-3.8209,.9759,0;-8.171,-5.9578,0;4.8994,-.0961,0;-4.7393,-14.0458,0;-1.1275,3.3488,0;1.1275,3.3488,0;-4.7694,-7.1039,0;-3.6419,-9.0568,0;2.5903,1.1954,0;-4.7753,-11.4003,0;3.2707,-.6853,0;-6.0639,-12.9299,0;2.6264,-1.4501,0;-7.0484,-12.7543,0;0,-.5,0;-7.5388,-10.0047,0;-8.0809,.656,0;-8.5912,-.7546,0;-5.4316,2.8879,0;-7.9829,-4.1648,0;-5.1275,1.1827,0;-6.6583,-3.0489,0;-6.4521,.0668,0;-6.9624,-1.3437,0;-3.9549,3.1513,0;-6.3542,-4.754,0;-2.3262,2.5621,0;-6.05,-6.4592,0;-2.0221,.8569,0;-7.3747,-7.5751,0;3.8969,1.4022,0;-3.9429,-12.4285,0;1.36,.5838,0;1.0376,.0273,0;-5.9201,-10.6406,0;-6.5633,-10.6397,0;-1.0404,1.9719,0;-5.9183,-7.8678,0;1.0404,1.9719,0;-4.8779,-9.6698,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-8.8749,-8.3153,0;-8.3761,-7.4485,0;-9.0589,-7.6325,0;-6.696,2.4765,0;-7.4608,1.8322,0;-7.4006,2.5367,0;-8.6915,-3.0397,0;-8.8671,-2.0553,0;-9.2715,-2.6353,0;-3.3507,.8059,0;-3.991,.5058,0;-4.2911,1.146,0;-8.0832,-6.45,0;-8.2588,-5.4655,0;-8.6633,-6.0456,0;4.9872,.3961,0;4.8116,-.5883,0;5.3916,-.1839,0;-4.2691,-13.8757,0;-5.2095,-14.2159,0;-4.5692,-14.516,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;-5.2396,-6.9338,0;-4.2992,-7.274,0;-4.5993,-6.6337,0;-3.5541,-8.5646,0;-3.7297,-9.549,0;-3.1497,-9.1446,0;2.5025,.7032,0;2.6781,1.6877,0;-5.2455,-11.5704,0;-4.3052,-11.2302,0;3.653,-1.0074,0;2.8883,-.3632,0;-6.1517,-13.4221,0;-5.9761,-12.4376,0;2.7964,-1.9203,0;-7.3705,-13.1367,0;
DuplicatesChEBI191295
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191295.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191295.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191295.sdf