CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18160 (6867)

Formula C₅₄H₈₂O₄

MW 795.24

InChIKey UUGXJSBPSRROMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 140

Number_Heavy_Atoms 58

Number_Rings 1

Number_Bonds 140

Rotat_Bonds 28

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 9.26

logP 16.1274

PSA 52.6

MR 256.934

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.43

PM7_Total_Energy_ev -8919.24785

PM7_Electronic_Energy_ev -135803.56322

PM7_Dipole_Debye 2.16681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -1.618

PM7_COSMO_Area_square_ang 703.81

PM7_COSMO_Volue_cubic_ang 1209.55

PM7_Electron_Affinity_ev 1.618

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -5.239

PM7_Electronigativity_ev 5.239

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 3.78999185307926

OPENEYE_Name 2,3-dimethoxy-5-methyl-6-[(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]-1,4-benzoquinone

SMILES C1(=C(C(=O)C(=C(C1=O)OC)OC)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)C)C

Canonical_SMILES COC1=C(OC)C(=O)C(=C(C1=O)C/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/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3

InChI_3D 1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+

AuxInfo 1/0/N:27,28,30,32,34,35,33,31,29,26,25,36,37,39,41,43,45,46,44,42,40,8,48,10,50,12,52,14,54,15,53,13,51,11,49,9,47,7,38,17,19,21,23,24,22,20,18,16,1,2,5,6,3,4,55,56,57,58/E:(1,2)/rA:140nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;w15;s1;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;;;s2s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s40;s19s39;s18s42;s21s41;s20s44;s23s43;s22s46;s24s45;d5;d6;s3s36;s4s37;s7;s8;s9;s10;s11;s12;s13;s14;s15;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;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;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;s53;s53;s54;s54;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-6.1079,16.4873,0;-6.0695,3.4874,0;-8.6986,13.9796,0;-9.5366,4.4771,0;-11.2893,11.472,0;-13.0036,5.4669,0;-13.88,8.9643,0;-16.4706,6.4567,0;-3.467,1.995,0;-6.1108,17.4873,0;-6.9341,2.9848,0;-8.7015,14.9796,0;-10.4011,3.9746,0;-11.2922,12.472,0;-13.8681,4.9644,0;-13.8829,9.9643,0;-16.4736,7.4567,0;-1.7328,-.0038,0;-3.4641,.995,0;-5.2463,17.9898,0;-6.9783,17.9847,0;-6.9311,1.9848,0;-9.569,15.4771,0;-10.3982,2.9746,0;-12.1597,12.9694,0;-13.8652,3.9644,0;-14.7504,10.4618,0;-17.3411,7.9541,0;1.7313,-1.0038,0;2.3886,3.3732,0;-1.735,2.0001,0;-6.9724,15.9847,0;-5.202,2.9899,0;-9.5631,13.4771,0;-8.6691,3.9797,0;-12.1538,10.9694,0;-12.1361,4.9695,0;-14.7445,8.4618,0;-15.6031,5.9592,0;-4.3345,2.4925,0;-7.837,15.4822,0;-7.8016,3.4823,0;-10.4277,12.9745,0;-11.2686,4.472,0;-13.0184,10.4669,0;-14.7356,5.4618,0;-15.609,7.9592,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-2.604,2.9976,0;-5.6741,16.2386,0;-6.071,3.9874,0;-8.2648,13.7309,0;-9.538,4.9771,0;-10.8555,11.2233,0;-13.0051,5.9669,0;-13.4462,8.7156,0;-16.9029,6.2054,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-4.995,17.5576,0;-5.4976,18.4221,0;-4.814,18.2411,0;-6.7296,18.4185,0;-7.227,17.551,0;-7.4121,18.2335,0;-6.4311,1.9863,0;-7.4311,1.9833,0;-6.9297,1.4848,0;-9.8177,15.0433,0;-9.3203,15.9108,0;-10.0028,15.7258,0;-9.8982,2.9761,0;-10.8982,2.9731,0;-10.3967,2.4746,0;-12.4084,12.5357,0;-11.911,13.4032,0;-12.5935,13.2182,0;-13.3652,3.9658,0;-14.3652,3.9629,0;-13.8637,3.4644,0;-14.9991,10.028,0;-14.5017,10.8955,0;-15.1841,10.7105,0;-17.5898,7.5204,0;-17.0924,8.3879,0;-17.7748,8.2029,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-6.7211,15.5525,0;-7.2237,16.417,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-9.3118,13.0448,0;-9.8144,13.9094,0;-8.4203,4.4134,0;-8.9178,3.5459,0;-11.9025,10.5372,0;-12.4051,11.4017,0;-11.8874,5.4032,0;-12.3848,4.5357,0;-14.9958,8.8941,0;-14.4932,8.0295,0;-15.3544,6.393,0;-15.8519,5.5255,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-8.0882,15.9145,0;-7.5857,15.0499,0;-8.0503,3.0485,0;-7.5529,3.916,0;-10.6789,13.4068,0;-10.1764,12.5423,0;-11.5173,4.0383,0;-11.0199,4.9058,0;-13.2696,10.8992,0;-12.7671,10.0346,0;-14.9844,5.0281,0;-14.4869,5.8956,0;-15.3578,7.527,0;-15.8603,8.3915,0;

Duplicates ChEBI18160

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18160.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18160.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18160.sdf

Formula	C₅₄H₈₂O₄
MW	795.24
InChIKey	UUGXJSBPSRROMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	140
Number_Heavy_Atoms	58
Number_Rings	1
Number_Bonds	140
Rotat_Bonds	28
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	9.26
logP	16.1274
PSA	52.6
MR	256.934
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.43
PM7_Total_Energy_ev	-8919.24785
PM7_Electronic_Energy_ev	-135803.56322
PM7_Dipole_Debye	2.16681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-1.618
PM7_COSMO_Area_square_ang	703.81
PM7_COSMO_Volue_cubic_ang	1209.55
PM7_Electron_Affinity_ev	1.618
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-5.239
PM7_Electronigativity_ev	5.239
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	3.78999185307926
OPENEYE_Name	2,3-dimethoxy-5-methyl-6-[(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]-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)OC)OC)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)C)C
Canonical_SMILES	COC1=C(OC)C(=O)C(=C(C1=O)C/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/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3
InChI_3D	1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+
AuxInfo	1/0/N:27,28,30,32,34,35,33,31,29,26,25,36,37,39,41,43,45,46,44,42,40,8,48,10,50,12,52,14,54,15,53,13,51,11,49,9,47,7,38,17,19,21,23,24,22,20,18,16,1,2,5,6,3,4,55,56,57,58/E:(1,2)/rA:140nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;w15;s1;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;;;s2s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s40;s19s39;s18s42;s21s41;s20s44;s23s43;s22s46;s24s45;d5;d6;s3s36;s4s37;s7;s8;s9;s10;s11;s12;s13;s14;s15;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;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;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;s53;s53;s54;s54;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-6.1079,16.4873,0;-6.0695,3.4874,0;-8.6986,13.9796,0;-9.5366,4.4771,0;-11.2893,11.472,0;-13.0036,5.4669,0;-13.88,8.9643,0;-16.4706,6.4567,0;-3.467,1.995,0;-6.1108,17.4873,0;-6.9341,2.9848,0;-8.7015,14.9796,0;-10.4011,3.9746,0;-11.2922,12.472,0;-13.8681,4.9644,0;-13.8829,9.9643,0;-16.4736,7.4567,0;-1.7328,-.0038,0;-3.4641,.995,0;-5.2463,17.9898,0;-6.9783,17.9847,0;-6.9311,1.9848,0;-9.569,15.4771,0;-10.3982,2.9746,0;-12.1597,12.9694,0;-13.8652,3.9644,0;-14.7504,10.4618,0;-17.3411,7.9541,0;1.7313,-1.0038,0;2.3886,3.3732,0;-1.735,2.0001,0;-6.9724,15.9847,0;-5.202,2.9899,0;-9.5631,13.4771,0;-8.6691,3.9797,0;-12.1538,10.9694,0;-12.1361,4.9695,0;-14.7445,8.4618,0;-15.6031,5.9592,0;-4.3345,2.4925,0;-7.837,15.4822,0;-7.8016,3.4823,0;-10.4277,12.9745,0;-11.2686,4.472,0;-13.0184,10.4669,0;-14.7356,5.4618,0;-15.609,7.9592,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-2.604,2.9976,0;-5.6741,16.2386,0;-6.071,3.9874,0;-8.2648,13.7309,0;-9.538,4.9771,0;-10.8555,11.2233,0;-13.0051,5.9669,0;-13.4462,8.7156,0;-16.9029,6.2054,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-4.995,17.5576,0;-5.4976,18.4221,0;-4.814,18.2411,0;-6.7296,18.4185,0;-7.227,17.551,0;-7.4121,18.2335,0;-6.4311,1.9863,0;-7.4311,1.9833,0;-6.9297,1.4848,0;-9.8177,15.0433,0;-9.3203,15.9108,0;-10.0028,15.7258,0;-9.8982,2.9761,0;-10.8982,2.9731,0;-10.3967,2.4746,0;-12.4084,12.5357,0;-11.911,13.4032,0;-12.5935,13.2182,0;-13.3652,3.9658,0;-14.3652,3.9629,0;-13.8637,3.4644,0;-14.9991,10.028,0;-14.5017,10.8955,0;-15.1841,10.7105,0;-17.5898,7.5204,0;-17.0924,8.3879,0;-17.7748,8.2029,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-6.7211,15.5525,0;-7.2237,16.417,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-9.3118,13.0448,0;-9.8144,13.9094,0;-8.4203,4.4134,0;-8.9178,3.5459,0;-11.9025,10.5372,0;-12.4051,11.4017,0;-11.8874,5.4032,0;-12.3848,4.5357,0;-14.9958,8.8941,0;-14.4932,8.0295,0;-15.3544,6.393,0;-15.8519,5.5255,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-8.0882,15.9145,0;-7.5857,15.0499,0;-8.0503,3.0485,0;-7.5529,3.916,0;-10.6789,13.4068,0;-10.1764,12.5423,0;-11.5173,4.0383,0;-11.0199,4.9058,0;-13.2696,10.8992,0;-12.7671,10.0346,0;-14.9844,5.0281,0;-14.4869,5.8956,0;-15.3578,7.527,0;-15.8603,8.3915,0;
Duplicates	ChEBI18160
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18160.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18160.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18160.sdf