CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50775 (14542)

Formula C₅₇H₈₆O₄

MW 835.3

InChIKey HGWUGDIATLOPBN-QTEXIVNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 147

Number_Heavy_Atoms 61

Number_Rings 1

Number_Bonds 147

Rotat_Bonds 33

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 9.33

logP 17.8432

PSA 77.76

MR 273.216

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.79977

PM7_Total_Energy_ev -9344.08082

PM7_Electronic_Energy_ev -139584.89499

PM7_Dipole_Debye 0.87449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 786.05

PM7_COSMO_Volue_cubic_ang 1271.32

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 2.799107625890593

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]-4,5-dihydroxy-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)O)C(=O)O

Canonical_SMILES C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(cc(c1O)O)C(=O)O)/C)/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/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/f/h60H

InChI_3D 1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+

AuxInfo 1/1/N:29,30,32,34,36,38,37,35,33,31,28,40,42,44,46,48,47,45,43,41,8,50,10,52,12,54,14,56,16,57,15,55,13,53,11,51,9,49,7,39,1,2,19,21,23,25,27,26,24,22,20,18,4,3,5,6,17,59,60,58,61/E:(1,2)(60,61)/F:29,30,32,34,36,38,37,35,33,31,28,40,42,44,46,48,47,45,43,41,8,50,10,52,12,54,14,56,16,57,15,55,13,53,11,51,9,49,7,39,1,2,19,21,23,25,27,26,24,22,20,18,4,3,5,6,17,59,60,61,58/E:(1,2)/rA:147nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18s41;s21s40;s20s43;s23s42;s22s45;s25s44;s24s47;s27s46;s26s48;d17;s5;s6;s17;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;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;s59;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;-1.735,2.0001,0;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;1.735,2.0001,0;0,3.0104,0;.866,-1.5,0;-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;-1.4863,2.4339,0;-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;2.1673,1.7489,0;.433,3.2604,0;.866,-2,0;

Duplicates ChEBI50775

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50775.sdf

Formula	C₅₇H₈₆O₄
MW	835.3
InChIKey	HGWUGDIATLOPBN-QTEXIVNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	147
Number_Heavy_Atoms	61
Number_Rings	1
Number_Bonds	147
Rotat_Bonds	33
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	9.33
logP	17.8432
PSA	77.76
MR	273.216
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.79977
PM7_Total_Energy_ev	-9344.08082
PM7_Electronic_Energy_ev	-139584.89499
PM7_Dipole_Debye	0.87449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	786.05
PM7_COSMO_Volue_cubic_ang	1271.32
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	2.799107625890593
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]-4,5-dihydroxy-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)O)C(=O)O
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(cc(c1O)O)C(=O)O)/C)/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/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/f/h60H
InChI_3D	1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+
AuxInfo	1/1/N:29,30,32,34,36,38,37,35,33,31,28,40,42,44,46,48,47,45,43,41,8,50,10,52,12,54,14,56,16,57,15,55,13,53,11,51,9,49,7,39,1,2,19,21,23,25,27,26,24,22,20,18,4,3,5,6,17,59,60,58,61/E:(1,2)(60,61)/F:29,30,32,34,36,38,37,35,33,31,28,40,42,44,46,48,47,45,43,41,8,50,10,52,12,54,14,56,16,57,15,55,13,53,11,51,9,49,7,39,1,2,19,21,23,25,27,26,24,22,20,18,4,3,5,6,17,59,60,61,58/E:(1,2)/rA:147nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18s41;s21s40;s20s43;s23s42;s22s45;s25s44;s24s47;s27s46;s26s48;d17;s5;s6;s17;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;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;s59;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;-1.735,2.0001,0;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;1.735,2.0001,0;0,3.0104,0;.866,-1.5,0;-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;-1.4863,2.4339,0;-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;2.1673,1.7489,0;.433,3.2604,0;.866,-2,0;
Duplicates	ChEBI50775
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50775.sdf