CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50774 (14541)

Formula C₅₇H₈₈O₂

MW 805.32

InChIKey FYLLWSGFAAQKHU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 147

Number_Heavy_Atoms 59

Number_Rings 1

Number_Bonds 147

Rotat_Bonds 31

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 11.06

logP 18.448

PSA 29.46

MR 270.726

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.27863

PM7_Total_Energy_ev -8779.66132

PM7_Electronic_Energy_ev -133396.70648

PM7_Dipole_Debye 1.54301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev 0.21

PM7_COSMO_Area_square_ang 778.86

PM7_COSMO_Volue_cubic_ang 1252.25

PM7_Electron_Affinity_ev -0.21

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -4.303

PM7_Electronigativity_ev 4.303

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 2.051385885220474

OPENEYE_Name 2-[(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]-6-methoxy-phenol

SMILES c1cc(c(c(c1)OC)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)CCC=C(C)CCC=C(C)C

Canonical_SMILES COc1cccc(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

InChI 1/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3

InChI_3D 1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+

AuxInfo 1/0/N:28,29,31,33,35,37,36,34,32,30,27,38,40,42,44,46,48,47,45,43,41,1,8,50,10,52,12,54,14,56,16,57,15,55,13,53,11,51,9,49,2,3,7,39,18,20,22,24,26,25,23,21,19,17,4,5,6,58,59/E:(1,2)/rA:147nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;w15;w16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;;s4s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s41;s20s40;s19s43;s22s42;s21s45;s24s44;s23s47;s26s46;s25s48;s6;s5s38;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;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;s58;/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;-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;0,3.0104,0;1.735,2.0001,0;0,-.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;1.2379,3.0016,0;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;

Duplicates ChEBI50774

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50774.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50774.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50774.sdf

Formula	C₅₇H₈₈O₂
MW	805.32
InChIKey	FYLLWSGFAAQKHU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	147
Number_Heavy_Atoms	59
Number_Rings	1
Number_Bonds	147
Rotat_Bonds	31
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	11.06
logP	18.448
PSA	29.46
MR	270.726
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.27863
PM7_Total_Energy_ev	-8779.66132
PM7_Electronic_Energy_ev	-133396.70648
PM7_Dipole_Debye	1.54301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	0.21
PM7_COSMO_Area_square_ang	778.86
PM7_COSMO_Volue_cubic_ang	1252.25
PM7_Electron_Affinity_ev	-0.21
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-4.303
PM7_Electronigativity_ev	4.303
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	2.051385885220474
OPENEYE_Name	2-[(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]-6-methoxy-phenol
SMILES	c1cc(c(c(c1)OC)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)CCC=C(C)CCC=C(C)C
Canonical_SMILES	COc1cccc(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
InChI	1/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3
InChI_3D	1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+
AuxInfo	1/0/N:28,29,31,33,35,37,36,34,32,30,27,38,40,42,44,46,48,47,45,43,41,1,8,50,10,52,12,54,14,56,16,57,15,55,13,53,11,51,9,49,2,3,7,39,18,20,22,24,26,25,23,21,19,17,4,5,6,58,59/E:(1,2)/rA:147nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;w15;w16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;;s4s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s41;s20s40;s19s43;s22s42;s21s45;s24s44;s23s47;s26s46;s25s48;s6;s5s38;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;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;s58;/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;-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;0,3.0104,0;1.735,2.0001,0;0,-.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;1.2379,3.0016,0;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;
Duplicates	ChEBI50774
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50774.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50774.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50774.sdf