CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1617 (374)

Formula C₄₇H₆₉O₃

MW 682.06

InChIKey UTIBHEBNILDQKX-NPLFPBGKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 120

Number_Heavy_Atoms 50

Number_Rings 1

Number_Bonds 120

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 8.76

logP 14.6846

PSA 57.53

MR 224.071

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.25873

PM7_Total_Energy_ev -7592.57649

PM7_Electronic_Energy_ev -102880.95269

PM7_Dipole_Debye 29.94896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.009

PM7_LUMO_Energy_ev 2.617

PM7_COSMO_Area_square_ang 643.18

PM7_COSMO_Volue_cubic_ang 1046.11

PM7_Electron_Affinity_ev -2.617

PM7_Ionization_Energy_ev 5.009

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -1.196

PM7_Electronigativity_ev 1.196

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 0.18757094151586678

OPENEYE_Name 4-hydroxy-3-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzoate

SMILES c1cc(c(cc1C(=O)[O-])CC=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/Cc1cc(ccc1O)C(=O)O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C

InChI 1/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/fC47H69O3/q-1

InChI_3D 1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+

AuxInfo 1/1/N:25,26,28,30,32,31,29,27,24,34,36,38,40,39,37,35,8,42,10,44,12,46,14,47,13,45,11,43,9,41,7,33,1,2,3,17,19,21,23,22,20,18,16,5,4,6,15,50,48,49/E:(1,2)(49,50)/F:m/E:m/rA:119nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;;;s4;w7;d8;w9;w10;w11;w12;w13;w14;s16;s17;s17;s18;s19;s20;s21;s22;s23;s5s7;s8;s9;s10;s11;s12;s13;s14;s16s35;s19s34;s18s37;s21s36;s20s39;s23s38;s22s40;s15;d15;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;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;s50;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;6.0961,12.4873,0;6.0695,3.4874,0;9.5572,11.4771,0;8.675,5.9797,0;13.0184,10.4669,0;12.142,6.9695,0;15.609,7.9592,0;0,-1,0;3.467,1.995,0;5.2286,11.9899,0;6.0725,4.4874,0;8.6897,10.9797,0;9.5395,5.4771,0;12.1509,9.9694,0;13.0066,6.4669,0;15.612,8.9592,0;3.4641,.995,0;4.364,12.4924,0;5.2256,10.9899,0;5.2079,4.9899,0;8.6868,9.9797,0;9.5366,4.4771,0;12.1479,8.9694,0;13.0036,5.4669,0;16.4795,9.4567,0;1.735,2.0001,0;6.9606,11.9848,0;5.202,2.9899,0;10.4218,10.9746,0;7.8075,5.4822,0;13.8829,9.9643,0;11.2745,6.472,0;14.7415,7.4618,0;4.3345,2.4925,0;7.8252,11.4822,0;6.94,4.9848,0;11.2863,10.472,0;10.407,5.9746,0;14.7474,9.4618,0;13.8741,6.9643,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;6.0976,12.9873,0;6.5018,3.2361,0;9.5587,11.9771,0;8.6764,6.4797,0;13.0198,10.9669,0;12.1435,7.4695,0;16.0413,7.708,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;4.6153,12.9247,0;4.1128,12.0602,0;3.9318,12.7437,0;4.7256,10.9914,0;5.7256,10.9884,0;5.2242,10.4899,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;9.1868,9.9782,0;8.1868,9.9811,0;8.6853,9.4797,0;9.0366,4.4786,0;10.0366,4.4757,0;9.5351,3.9771,0;12.6479,8.968,0;11.6479,8.9709,0;12.1464,8.4695,0;13.5036,5.4654,0;12.5036,5.4684,0;13.0021,4.9669,0;16.7282,9.0229,0;16.2308,9.8904,0;16.9132,9.7054,0;1.4863,2.4339,0;1.9837,1.5664,0;7.2119,12.417,0;6.7094,11.5525,0;4.9533,3.4237,0;5.4508,2.5562,0;10.673,11.4068,0;10.1705,10.5423,0;8.0562,5.0485,0;7.5588,5.916,0;14.1342,10.3966,0;13.6316,9.5321,0;11.0258,6.9058,0;11.5232,6.0383,0;14.4928,7.8955,0;14.9903,7.028,0;4.5833,2.0587,0;4.0858,2.9262,0;7.5739,11.0499,0;8.0765,11.9145,0;6.6913,5.4185,0;7.1887,4.5511,0;11.035,10.0397,0;11.5376,10.9043,0;10.6557,5.5408,0;10.1583,6.4083,0;14.4962,9.0295,0;14.9987,9.8941,0;14.1228,6.5306,0;13.6253,7.3981,0;-.433,3.2604,0;

Duplicates ChEBI1617

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1617.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1617.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1617.sdf

Formula	C₄₇H₆₉O₃
MW	682.06
InChIKey	UTIBHEBNILDQKX-NPLFPBGKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	120
Number_Heavy_Atoms	50
Number_Rings	1
Number_Bonds	120
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	8.76
logP	14.6846
PSA	57.53
MR	224.071
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.25873
PM7_Total_Energy_ev	-7592.57649
PM7_Electronic_Energy_ev	-102880.95269
PM7_Dipole_Debye	29.94896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.009
PM7_LUMO_Energy_ev	2.617
PM7_COSMO_Area_square_ang	643.18
PM7_COSMO_Volue_cubic_ang	1046.11
PM7_Electron_Affinity_ev	-2.617
PM7_Ionization_Energy_ev	5.009
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-1.196
PM7_Electronigativity_ev	1.196
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	0.18757094151586678
OPENEYE_Name	4-hydroxy-3-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzoate
SMILES	c1cc(c(cc1C(=O)[O-])CC=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/Cc1cc(ccc1O)C(=O)O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
InChI	1/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/fC47H69O3/q-1
InChI_3D	1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+
AuxInfo	1/1/N:25,26,28,30,32,31,29,27,24,34,36,38,40,39,37,35,8,42,10,44,12,46,14,47,13,45,11,43,9,41,7,33,1,2,3,17,19,21,23,22,20,18,16,5,4,6,15,50,48,49/E:(1,2)(49,50)/F:m/E:m/rA:119nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;;;s4;w7;d8;w9;w10;w11;w12;w13;w14;s16;s17;s17;s18;s19;s20;s21;s22;s23;s5s7;s8;s9;s10;s11;s12;s13;s14;s16s35;s19s34;s18s37;s21s36;s20s39;s23s38;s22s40;s15;d15;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;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;s50;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;6.0961,12.4873,0;6.0695,3.4874,0;9.5572,11.4771,0;8.675,5.9797,0;13.0184,10.4669,0;12.142,6.9695,0;15.609,7.9592,0;0,-1,0;3.467,1.995,0;5.2286,11.9899,0;6.0725,4.4874,0;8.6897,10.9797,0;9.5395,5.4771,0;12.1509,9.9694,0;13.0066,6.4669,0;15.612,8.9592,0;3.4641,.995,0;4.364,12.4924,0;5.2256,10.9899,0;5.2079,4.9899,0;8.6868,9.9797,0;9.5366,4.4771,0;12.1479,8.9694,0;13.0036,5.4669,0;16.4795,9.4567,0;1.735,2.0001,0;6.9606,11.9848,0;5.202,2.9899,0;10.4218,10.9746,0;7.8075,5.4822,0;13.8829,9.9643,0;11.2745,6.472,0;14.7415,7.4618,0;4.3345,2.4925,0;7.8252,11.4822,0;6.94,4.9848,0;11.2863,10.472,0;10.407,5.9746,0;14.7474,9.4618,0;13.8741,6.9643,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;6.0976,12.9873,0;6.5018,3.2361,0;9.5587,11.9771,0;8.6764,6.4797,0;13.0198,10.9669,0;12.1435,7.4695,0;16.0413,7.708,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;4.6153,12.9247,0;4.1128,12.0602,0;3.9318,12.7437,0;4.7256,10.9914,0;5.7256,10.9884,0;5.2242,10.4899,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;9.1868,9.9782,0;8.1868,9.9811,0;8.6853,9.4797,0;9.0366,4.4786,0;10.0366,4.4757,0;9.5351,3.9771,0;12.6479,8.968,0;11.6479,8.9709,0;12.1464,8.4695,0;13.5036,5.4654,0;12.5036,5.4684,0;13.0021,4.9669,0;16.7282,9.0229,0;16.2308,9.8904,0;16.9132,9.7054,0;1.4863,2.4339,0;1.9837,1.5664,0;7.2119,12.417,0;6.7094,11.5525,0;4.9533,3.4237,0;5.4508,2.5562,0;10.673,11.4068,0;10.1705,10.5423,0;8.0562,5.0485,0;7.5588,5.916,0;14.1342,10.3966,0;13.6316,9.5321,0;11.0258,6.9058,0;11.5232,6.0383,0;14.4928,7.8955,0;14.9903,7.028,0;4.5833,2.0587,0;4.0858,2.9262,0;7.5739,11.0499,0;8.0765,11.9145,0;6.6913,5.4185,0;7.1887,4.5511,0;11.035,10.0397,0;11.5376,10.9043,0;10.6557,5.5408,0;10.1583,6.4083,0;14.4962,9.0295,0;14.9987,9.8941,0;14.1228,6.5306,0;13.6253,7.3981,0;-.433,3.2604,0;
Duplicates	ChEBI1617
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1617.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1617.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1617.sdf