CompChem-Database: details for selected entry

ChEBI186561 (101077)

FormulaC50H86O2
MW719.23
InChIKeySYOBZACNLBAGSM-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms52
Number_Rings4
Number_Bonds141
Rotat_Bonds25
Unbranched_Chain21
Chiral_Centers9
ONatoms2
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors2
Lipinski_Violations2
XLogP30
XLogP16.39
logP15.5595
PSA26.3
MR233.351
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-229.03781
PM7_Total_Energy_ev-7896.60784
PM7_Electronic_Energy_ev-112751.26875
PM7_Dipole_Debye2.24067
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.27
PM7_LUMO_Energy_ev0.984
PM7_COSMO_Area_square_ang738.47
PM7_COSMO_Volue_cubic_ang1086.95
PM7_Electron_Affinity_ev-0.984
PM7_Ionization_Energy_ev9.27
PM7_Energy_Gap_ev10.254
PM7_Global_Hardness_ev5.127
PM7_Global_Softness_ev0.19504583577140627
PM7_Chemical_Potential_ev-4.143
PM7_Electronigativity_ev4.143
PM7_Back_Donation_Energy_ev-1.28175
PM7_Electrophilicity_ev1.6739271503803395
OPENEYE_Name[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(C)C(C)C)C)C)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C1)C
InChI1/C50H86O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h12-13,15-16,30,39-41,43-47H,8-11,14,17-29,31-38H2,1-7H3
InChI_3D1S/C50H86O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h12-13,15-16,30,39-41,43-47H,8-11,14,17-29,31-38H2,1-7H3/b13-12-,16-15-/t40-,41-,43+,44+,45-,46+,47+,49+,50-/m1/s1
AuxInfo1/0/N:25,27,28,29,26,23,24,34,38,35,31,5,3,30,4,6,32,36,39,41,43,45,44,42,40,37,33,47,46,1,8,12,10,13,11,14,15,9,49,50,48,2,20,16,19,18,17,7,21,22,51,52/E:(2,3)/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;w4;;s1;s2;;;s10;;s13;s11;s8;s11s16;s10s16;s12;s9s13;s2s14s17;s15s18s19;s21;s22;;;;;;s3s4;s5;s6;s7;s25;s31;s32;s33;s34s35;s36;s37;s39;s40;s41;s42;s43s44;;s46;s19s26s46;s27s28;s29s47s49;d7;s7s20;s1;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;/rC:2.6037,-.4989,0;1.7371,0,0;-3.0488,-13.5191,0;-5.0177,-13.8703,0;-2.4045,-14.2839,0;-5.662,-13.1055,0;-1.5798,-1.8212,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;2.5178,-13.4061,0;3.9297,4.5571,0;4.0499,5.9662,0;4.17,7.3753,0;6.2236,6.4906,0;-4.0333,-13.6947,0;-1.4201,-14.1084,0;-5.3218,-12.1651,0;-1.92,-2.7616,0;1.5334,-13.5817,0;-.4356,-13.9328,0;-4.9816,-11.2248,0;-2.2602,-3.7019,0;.5489,-13.7572,0;-4.6415,-10.2844,0;-2.6003,-4.6423,0;-4.3013,-9.3441,0;-2.9405,-5.5826,0;-3.9611,-8.4037,0;-3.2807,-6.523,0;-3.6209,-7.4633,0;5.3388,4.437,0;6.1034,5.0815,0;4.5742,3.7925,0;4.8145,6.6107,0;5.459,5.8461,0;-2.2241,-1.0564,0;-.5953,-1.6456,0;2.6036,-.9989,0;-2.8787,-13.049,0;-5.1878,-14.3405,0;-2.5746,-14.7541,0;-6.1542,-13.1933,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.43,-12.9139,0;2.6056,-13.8983,0;3.0101,-13.3183,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;4.3721,5.5839,0;3.7276,6.3485,0;3.6675,5.644,0;3.7877,7.0531,0;4.5523,7.6976,0;3.8477,7.7576,0;5.9013,6.8729,0;6.5458,6.1083,0;6.6059,6.8128,0;-3.9455,-14.1869,0;-4.1211,-13.2025,0;-1.5078,-13.6161,0;-1.3323,-14.6006,0;-4.8516,-12.3352,0;-5.792,-11.995,0;-2.3902,-2.5915,0;-1.4498,-2.9316,0;1.6211,-14.0739,0;1.4456,-13.0894,0;-.5234,-13.4406,0;-.3478,-14.425,0;-4.5115,-11.3949,0;-5.4518,-11.0547,0;-2.7303,-3.5318,0;-1.79,-3.872,0;.6367,-14.2495,0;.4611,-13.265,0;-4.1713,-10.4545,0;-5.1116,-10.1143,0;-3.0705,-4.4722,0;-2.1302,-4.8124,0;-3.8311,-9.5142,0;-4.7715,-9.174,0;-3.4107,-5.4125,0;-2.4704,-5.7527,0;-3.4909,-8.5738,0;-4.4313,-8.2336,0;-3.7509,-6.3529,0;-2.8105,-6.6931,0;-3.1507,-7.6334,0;-4.0911,-7.2933,0;5.6611,4.0547,0;5.0166,4.8193,0;6.4257,4.6992,0;6.4857,5.4037,0;4.1919,3.4703,0;5.1968,6.933,0;5.0766,5.5239,0;
DuplicatesChEBI186561
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186561.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186561.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186561.sdf