CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50776 (14543)

Formula C₅₈H₈₈O₄

MW 849.33

InChIKey WCQCNOIKXGNDLX-QTEXIVNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 150

Number_Heavy_Atoms 62

Number_Rings 1

Number_Bonds 150

Rotat_Bonds 33

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 10.07

logP 18.1462

PSA 66.76

MR 277.685

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.41731

PM7_Total_Energy_ev -9493.53381

PM7_Electronic_Energy_ev -142176.30917

PM7_Dipole_Debye 2.23253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 821.03

PM7_COSMO_Volue_cubic_ang 1294.87

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 2.6765260052973754

OPENEYE_Name 3-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4-hydroxy-5-methoxy-benzoic acid

SMILES c1c(cc(c(c1CC=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)CCC=C(C)C)O)OC)C(=O)O

Canonical_SMILES COc1cc(cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C)C)C)C)C(=O)O

InChI 1/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/f/h60H

InChI_3D 1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+

AuxInfo 1/1/N:29,30,32,34,36,38,37,35,33,31,28,39,41,43,45,47,49,48,46,44,42,8,51,10,53,12,55,14,57,16,58,15,56,13,54,11,52,9,50,7,40,1,2,19,21,23,25,27,26,24,22,20,18,4,3,5,6,17,60,59,61,62/E:(1,2)(60,61)/F:29,30,32,34,36,38,37,35,33,31,28,39,41,43,45,47,49,48,46,44,42,8,51,10,53,12,55,14,57,16,58,15,56,13,54,11,52,9,50,7,40,1,2,19,21,23,25,27,26,24,22,20,18,4,3,5,6,17,60,61,59,62/E:(1,2)/rA:150nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;;;;;s3;w7;d8;w9;w10;w11;w12;w13;w14;w15;w16;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;;s4s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18s42;s21s41;s20s44;s23s43;s22s46;s25s45;s24s48;s27s47;s26s49;d17;s6;s17;s5s39;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;s36;s37;s37;s37;s38;s38;s38;s39;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;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s60;s61;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;24.1955,19.0767,0;-.0118,5.0052,0;20.7344,18.0665,0;2.5789,7.5129,0;18.1437,15.5589,0;6.04,8.5231,0;15.553,13.0512,0;9.5012,9.5333,0;12.9623,10.5435,0;0,-1,0;-2.6054,3.4976,0;25.063,18.5793,0;-.0148,6.0052,0;21.6019,17.5691,0;3.4464,7.0155,0;18.1407,16.5588,0;6.9075,8.0257,0;15.55,14.0512,0;10.3687,9.0359,0;12.9593,11.5435,0;-3.4729,3.995,0;25.9275,19.0818,0;25.0659,17.5793,0;-.8823,6.5027,0;21.6048,16.5691,0;3.4493,6.0155,0;17.2732,17.0563,0;6.9105,7.0257,0;14.6825,14.5486,0;10.3716,8.0359,0;12.0918,12.041,0;1.7379,3.0001,0;-1.735,2.0001,0;23.3309,18.5742,0;-.8764,4.5027,0;19.8698,17.564,0;1.7143,7.0103,0;17.2791,15.0563,0;5.1755,8.0206,0;14.6884,12.5486,0;8.6366,9.0308,0;12.0977,10.041,0;-1.7409,4.0001,0;22.4664,18.0716,0;.8498,6.5078,0;19.0053,17.0614,0;4.3109,7.518,0;16.4146,14.5537,0;7.7721,8.5282,0;13.8239,12.0461,0;11.2332,9.5384,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0348,2.2463,0;24.194,19.5767,0;.4219,4.7565,0;20.7329,18.5665,0;2.5774,8.0129,0;18.5774,15.3101,0;6.0385,9.0231,0;15.9867,12.8025,0;9.4997,10.0333,0;13.396,10.2948,0;-3.7217,3.5613,0;-3.2242,4.4288,0;-3.9067,4.2437,0;25.6763,19.5141,0;26.1788,18.6496,0;26.3598,19.3331,0;25.5659,17.5808,0;24.5659,17.5778,0;25.0674,17.0793,0;-1.131,6.0689,0;-.6335,6.9364,0;-1.316,6.7514,0;21.1048,16.5676,0;22.1048,16.5705,0;21.6063,16.0691,0;2.9493,6.014,0;3.9493,6.0169,0;3.4508,5.5155,0;17.0245,16.6225,0;17.5219,17.49,0;16.8395,17.305,0;6.4105,7.0242,0;7.4105,7.0271,0;6.9119,6.5257,0;14.4338,14.1149,0;14.9313,14.9824,0;14.2488,14.7974,0;9.8716,8.0344,0;10.8716,8.0374,0;10.3731,7.5359,0;11.8431,11.6072,0;12.3406,12.4747,0;11.6581,12.2897,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.4863,2.4339,0;-1.9837,1.5664,0;23.0797,19.0064,0;23.5822,18.1419,0;-.6251,4.0704,0;-1.1276,4.935,0;19.6185,17.9962,0;20.1211,17.1317,0;1.9656,6.5781,0;1.4631,7.4426,0;17.5304,14.624,0;17.0278,15.4886,0;4.9242,8.4528,0;5.4267,7.5883,0;14.9397,12.1164,0;14.4372,12.9809,0;8.3853,9.463,0;8.8879,8.5985,0;11.8465,10.4733,0;12.349,9.6087,0;-1.9922,4.4324,0;-1.4896,3.5679,0;22.7177,17.6393,0;22.2151,18.5039,0;.5985,6.9401,0;1.1011,6.0755,0;19.2565,16.6291,0;18.754,17.4937,0;4.5622,7.0857,0;4.0597,7.9503,0;16.1633,14.986,0;16.6659,14.1215,0;8.0233,8.0959,0;7.5208,8.9605,0;13.5726,12.4784,0;14.0752,11.6138,0;11.4845,9.1062,0;10.9819,9.9707,0;-.433,3.2604,0;.866,-2,0;

Duplicates ChEBI50776

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50776.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50776.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50776.sdf

Formula	C₅₈H₈₈O₄
MW	849.33
InChIKey	WCQCNOIKXGNDLX-QTEXIVNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	150
Number_Heavy_Atoms	62
Number_Rings	1
Number_Bonds	150
Rotat_Bonds	33
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	10.07
logP	18.1462
PSA	66.76
MR	277.685
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.41731
PM7_Total_Energy_ev	-9493.53381
PM7_Electronic_Energy_ev	-142176.30917
PM7_Dipole_Debye	2.23253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	821.03
PM7_COSMO_Volue_cubic_ang	1294.87
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	2.6765260052973754
OPENEYE_Name	3-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4-hydroxy-5-methoxy-benzoic acid
SMILES	c1c(cc(c(c1CC=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)CCC=C(C)C)O)OC)C(=O)O
Canonical_SMILES	COc1cc(cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C)C)C)C)C(=O)O
InChI	1/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/f/h60H
InChI_3D	1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
AuxInfo	1/1/N:29,30,32,34,36,38,37,35,33,31,28,39,41,43,45,47,49,48,46,44,42,8,51,10,53,12,55,14,57,16,58,15,56,13,54,11,52,9,50,7,40,1,2,19,21,23,25,27,26,24,22,20,18,4,3,5,6,17,60,59,61,62/E:(1,2)(60,61)/F:29,30,32,34,36,38,37,35,33,31,28,39,41,43,45,47,49,48,46,44,42,8,51,10,53,12,55,14,57,16,58,15,56,13,54,11,52,9,50,7,40,1,2,19,21,23,25,27,26,24,22,20,18,4,3,5,6,17,60,61,59,62/E:(1,2)/rA:150nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;;;;;s3;w7;d8;w9;w10;w11;w12;w13;w14;w15;w16;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;;s4s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18s42;s21s41;s20s44;s23s43;s22s46;s25s45;s24s48;s27s47;s26s49;d17;s6;s17;s5s39;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;s36;s37;s37;s37;s38;s38;s38;s39;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;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s60;s61;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;24.1955,19.0767,0;-.0118,5.0052,0;20.7344,18.0665,0;2.5789,7.5129,0;18.1437,15.5589,0;6.04,8.5231,0;15.553,13.0512,0;9.5012,9.5333,0;12.9623,10.5435,0;0,-1,0;-2.6054,3.4976,0;25.063,18.5793,0;-.0148,6.0052,0;21.6019,17.5691,0;3.4464,7.0155,0;18.1407,16.5588,0;6.9075,8.0257,0;15.55,14.0512,0;10.3687,9.0359,0;12.9593,11.5435,0;-3.4729,3.995,0;25.9275,19.0818,0;25.0659,17.5793,0;-.8823,6.5027,0;21.6048,16.5691,0;3.4493,6.0155,0;17.2732,17.0563,0;6.9105,7.0257,0;14.6825,14.5486,0;10.3716,8.0359,0;12.0918,12.041,0;1.7379,3.0001,0;-1.735,2.0001,0;23.3309,18.5742,0;-.8764,4.5027,0;19.8698,17.564,0;1.7143,7.0103,0;17.2791,15.0563,0;5.1755,8.0206,0;14.6884,12.5486,0;8.6366,9.0308,0;12.0977,10.041,0;-1.7409,4.0001,0;22.4664,18.0716,0;.8498,6.5078,0;19.0053,17.0614,0;4.3109,7.518,0;16.4146,14.5537,0;7.7721,8.5282,0;13.8239,12.0461,0;11.2332,9.5384,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0348,2.2463,0;24.194,19.5767,0;.4219,4.7565,0;20.7329,18.5665,0;2.5774,8.0129,0;18.5774,15.3101,0;6.0385,9.0231,0;15.9867,12.8025,0;9.4997,10.0333,0;13.396,10.2948,0;-3.7217,3.5613,0;-3.2242,4.4288,0;-3.9067,4.2437,0;25.6763,19.5141,0;26.1788,18.6496,0;26.3598,19.3331,0;25.5659,17.5808,0;24.5659,17.5778,0;25.0674,17.0793,0;-1.131,6.0689,0;-.6335,6.9364,0;-1.316,6.7514,0;21.1048,16.5676,0;22.1048,16.5705,0;21.6063,16.0691,0;2.9493,6.014,0;3.9493,6.0169,0;3.4508,5.5155,0;17.0245,16.6225,0;17.5219,17.49,0;16.8395,17.305,0;6.4105,7.0242,0;7.4105,7.0271,0;6.9119,6.5257,0;14.4338,14.1149,0;14.9313,14.9824,0;14.2488,14.7974,0;9.8716,8.0344,0;10.8716,8.0374,0;10.3731,7.5359,0;11.8431,11.6072,0;12.3406,12.4747,0;11.6581,12.2897,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.4863,2.4339,0;-1.9837,1.5664,0;23.0797,19.0064,0;23.5822,18.1419,0;-.6251,4.0704,0;-1.1276,4.935,0;19.6185,17.9962,0;20.1211,17.1317,0;1.9656,6.5781,0;1.4631,7.4426,0;17.5304,14.624,0;17.0278,15.4886,0;4.9242,8.4528,0;5.4267,7.5883,0;14.9397,12.1164,0;14.4372,12.9809,0;8.3853,9.463,0;8.8879,8.5985,0;11.8465,10.4733,0;12.349,9.6087,0;-1.9922,4.4324,0;-1.4896,3.5679,0;22.7177,17.6393,0;22.2151,18.5039,0;.5985,6.9401,0;1.1011,6.0755,0;19.2565,16.6291,0;18.754,17.4937,0;4.5622,7.0857,0;4.0597,7.9503,0;16.1633,14.986,0;16.6659,14.1215,0;8.0233,8.0959,0;7.5208,8.9605,0;13.5726,12.4784,0;14.0752,11.6138,0;11.4845,9.1062,0;10.9819,9.9707,0;-.433,3.2604,0;.866,-2,0;
Duplicates	ChEBI50776
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50776.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50776.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50776.sdf