CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18162 (6868)

Formula C₅₂H₇₈O₃

MW 751.19

InChIKey YIXNPXUQGCNFPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 55

Number_Rings 1

Number_Bonds 133

Rotat_Bonds 29

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 9.51

logP 16.3272

PSA 46.53

MR 246.987

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.85401

PM7_Total_Energy_ev -8326.27537

PM7_Electronic_Energy_ev -120353.12009

PM7_Dipole_Debye 2.67622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 695.79

PM7_COSMO_Volue_cubic_ang 1155.68

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 2.596053516090584

OPENEYE_Name [(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E})-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O

Canonical_SMILES C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/COC(=O)c1ccc(cc1)O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C

InChI 1/C52H78O3/c1-41(2)19-11-20-42(3)21-12-22-43(4)23-13-24-44(5)25-14-26-45(6)27-15-28-46(7)29-16-30-47(8)31-17-32-48(9)33-18-34-49(10)39-40-55-52(54)50-35-37-51(53)38-36-50/h19,21,23,25,27,29,31,33,35-39,53H,11-18,20,22,24,26,28,30,32,34,40H2,1-10H3

InChI_3D 1S/C52H78O3/c1-41(2)19-11-20-42(3)21-12-22-43(4)23-13-24-44(5)25-14-26-45(6)27-15-28-46(7)29-16-30-47(8)31-17-32-48(9)33-18-34-49(10)39-40-55-52(54)50-35-37-51(53)38-36-50/h19,21,23,25,27,29,31,33,35-39,53H,11-18,20,22,24,26,28,30,32,34,40H2,1-10H3/b42-21+,43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-39+

AuxInfo 1/0/N:26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,7,45,8,46,9,47,10,48,11,49,12,50,13,51,14,52,1,2,3,4,15,44,17,18,19,20,21,22,23,24,25,5,6,16,54,53,55/E:(1,2)(35,36)(37,38)/rA:133nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s5;d7;w8;w9;w10;w11;w12;w13;w14;w15;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18s36;s19s37;s20s38;s21s39;s22s40;s23s41;s24s42;s25s43;d16;s6;s16s44;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;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;s48;s49;s49;s50;s50;s51;s51;s52;s52;s54;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;7.6244,17.7224,0;8.6244,14.2583,0;9.6244,10.7942,0;10.6244,7.3301,0;11.6244,3.866,0;10.3923,1,0;6.9282,0,0;4.3301,-2.5,0;.866,-3.5,0;0,-1,0;8.1244,18.5885,0;9.1244,15.1244,0;10.1244,11.6603,0;11.1244,8.1962,0;12.1244,4.732,0;10.3923,2,0;7.7942,-.5,0;4.3301,-1.5,0;1.7321,-4,0;7.6244,19.4545,0;9.1244,18.5885,0;10.1244,15.1244,0;11.1244,11.6603,0;12.1244,8.1962,0;13.1244,4.732,0;9.5263,2.5,0;7.7942,-1.5,0;3.4641,-1,0;1.7321,-5,0;8.1244,16.8564,0;9.1244,13.3923,0;10.1244,9.9282,0;11.1244,6.4641,0;12.1244,3,0;9.5263,.5,0;6.0622,-.5,0;3.4641,-3,0;.866,-2.5,0;8.6244,15.9904,0;9.6244,12.5263,0;10.6244,9.0622,0;11.6244,5.5981,0;11.2583,2.5,0;8.6603,0,0;5.1962,-1,0;2.5981,-3.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1244,17.7224,0;8.1244,14.2583,0;9.1244,10.7942,0;10.1244,7.3301,0;11.1244,3.866,0;10.8253,.75,0;6.9282,.5,0;4.7631,-2.75,0;.433,-3.75,0;8.0574,19.7045,0;7.1913,19.2045,0;7.3744,19.8875,0;9.1244,19.0885,0;9.1244,18.0885,0;9.6244,18.5885,0;10.1244,15.6244,0;10.1244,14.6244,0;10.6244,15.1244,0;11.1244,11.1603,0;11.1244,12.1603,0;11.6244,11.6603,0;12.1244,7.6962,0;12.1244,8.6962,0;12.6244,8.1962,0;13.1244,4.232,0;13.1244,5.232,0;13.6244,4.732,0;9.2763,2.067,0;9.7763,2.933,0;9.0933,2.75,0;7.2942,-1.5,0;8.2942,-1.5,0;7.7942,-2,0;3.2141,-1.433,0;3.7141,-.567,0;3.0311,-.75,0;1.2321,-5,0;2.2321,-5,0;1.7321,-5.5,0;7.6913,16.6064,0;8.5574,17.1064,0;8.6913,13.1423,0;9.5574,13.6423,0;9.6913,9.6782,0;10.5574,10.1782,0;10.6913,6.2141,0;11.5574,6.7141,0;12.3744,2.567,0;12.5574,3.25,0;9.7763,.067,0;9.2763,.933,0;6.3122,-.933,0;5.8122,-.067,0;3.2141,-2.567,0;3.7141,-3.433,0;.366,-2.5,0;1.366,-2.5,0;9.0574,16.2404,0;8.1913,15.7404,0;10.0574,12.7763,0;9.1913,12.2763,0;11.0574,9.3122,0;10.1913,8.8122,0;12.0574,5.8481,0;11.1913,5.3481,0;11.5083,2.067,0;11.0083,2.933,0;8.4103,.433,0;8.9103,-.433,0;4.9462,-.567,0;5.4462,-1.433,0;2.8481,-3.933,0;2.3481,-3.067,0;-.433,3.2604,0;

Duplicates ChEBI18162

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18162.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18162.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18162.sdf

Formula	C₅₂H₇₈O₃
MW	751.19
InChIKey	YIXNPXUQGCNFPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	55
Number_Rings	1
Number_Bonds	133
Rotat_Bonds	29
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	9.51
logP	16.3272
PSA	46.53
MR	246.987
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.85401
PM7_Total_Energy_ev	-8326.27537
PM7_Electronic_Energy_ev	-120353.12009
PM7_Dipole_Debye	2.67622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	695.79
PM7_COSMO_Volue_cubic_ang	1155.68
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	2.596053516090584
OPENEYE_Name	[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E})-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/COC(=O)c1ccc(cc1)O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C
InChI	1/C52H78O3/c1-41(2)19-11-20-42(3)21-12-22-43(4)23-13-24-44(5)25-14-26-45(6)27-15-28-46(7)29-16-30-47(8)31-17-32-48(9)33-18-34-49(10)39-40-55-52(54)50-35-37-51(53)38-36-50/h19,21,23,25,27,29,31,33,35-39,53H,11-18,20,22,24,26,28,30,32,34,40H2,1-10H3
InChI_3D	1S/C52H78O3/c1-41(2)19-11-20-42(3)21-12-22-43(4)23-13-24-44(5)25-14-26-45(6)27-15-28-46(7)29-16-30-47(8)31-17-32-48(9)33-18-34-49(10)39-40-55-52(54)50-35-37-51(53)38-36-50/h19,21,23,25,27,29,31,33,35-39,53H,11-18,20,22,24,26,28,30,32,34,40H2,1-10H3/b42-21+,43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-39+
AuxInfo	1/0/N:26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,7,45,8,46,9,47,10,48,11,49,12,50,13,51,14,52,1,2,3,4,15,44,17,18,19,20,21,22,23,24,25,5,6,16,54,53,55/E:(1,2)(35,36)(37,38)/rA:133nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s5;d7;w8;w9;w10;w11;w12;w13;w14;w15;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18s36;s19s37;s20s38;s21s39;s22s40;s23s41;s24s42;s25s43;d16;s6;s16s44;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;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;s48;s49;s49;s50;s50;s51;s51;s52;s52;s54;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;7.6244,17.7224,0;8.6244,14.2583,0;9.6244,10.7942,0;10.6244,7.3301,0;11.6244,3.866,0;10.3923,1,0;6.9282,0,0;4.3301,-2.5,0;.866,-3.5,0;0,-1,0;8.1244,18.5885,0;9.1244,15.1244,0;10.1244,11.6603,0;11.1244,8.1962,0;12.1244,4.732,0;10.3923,2,0;7.7942,-.5,0;4.3301,-1.5,0;1.7321,-4,0;7.6244,19.4545,0;9.1244,18.5885,0;10.1244,15.1244,0;11.1244,11.6603,0;12.1244,8.1962,0;13.1244,4.732,0;9.5263,2.5,0;7.7942,-1.5,0;3.4641,-1,0;1.7321,-5,0;8.1244,16.8564,0;9.1244,13.3923,0;10.1244,9.9282,0;11.1244,6.4641,0;12.1244,3,0;9.5263,.5,0;6.0622,-.5,0;3.4641,-3,0;.866,-2.5,0;8.6244,15.9904,0;9.6244,12.5263,0;10.6244,9.0622,0;11.6244,5.5981,0;11.2583,2.5,0;8.6603,0,0;5.1962,-1,0;2.5981,-3.5,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1244,17.7224,0;8.1244,14.2583,0;9.1244,10.7942,0;10.1244,7.3301,0;11.1244,3.866,0;10.8253,.75,0;6.9282,.5,0;4.7631,-2.75,0;.433,-3.75,0;8.0574,19.7045,0;7.1913,19.2045,0;7.3744,19.8875,0;9.1244,19.0885,0;9.1244,18.0885,0;9.6244,18.5885,0;10.1244,15.6244,0;10.1244,14.6244,0;10.6244,15.1244,0;11.1244,11.1603,0;11.1244,12.1603,0;11.6244,11.6603,0;12.1244,7.6962,0;12.1244,8.6962,0;12.6244,8.1962,0;13.1244,4.232,0;13.1244,5.232,0;13.6244,4.732,0;9.2763,2.067,0;9.7763,2.933,0;9.0933,2.75,0;7.2942,-1.5,0;8.2942,-1.5,0;7.7942,-2,0;3.2141,-1.433,0;3.7141,-.567,0;3.0311,-.75,0;1.2321,-5,0;2.2321,-5,0;1.7321,-5.5,0;7.6913,16.6064,0;8.5574,17.1064,0;8.6913,13.1423,0;9.5574,13.6423,0;9.6913,9.6782,0;10.5574,10.1782,0;10.6913,6.2141,0;11.5574,6.7141,0;12.3744,2.567,0;12.5574,3.25,0;9.7763,.067,0;9.2763,.933,0;6.3122,-.933,0;5.8122,-.067,0;3.2141,-2.567,0;3.7141,-3.433,0;.366,-2.5,0;1.366,-2.5,0;9.0574,16.2404,0;8.1913,15.7404,0;10.0574,12.7763,0;9.1913,12.2763,0;11.0574,9.3122,0;10.1913,8.8122,0;12.0574,5.8481,0;11.1913,5.3481,0;11.5083,2.067,0;11.0083,2.933,0;8.4103,.433,0;8.9103,-.433,0;4.9462,-.567,0;5.4462,-1.433,0;2.8481,-3.933,0;2.3481,-3.067,0;-.433,3.2604,0;
Duplicates	ChEBI18162
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18162.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18162.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18162.sdf