CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183116 (97973)

Formula C₅₃H₈₀O₃

MW 765.21

InChIKey XLPIHYMHOSPCOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 56

Number_Rings 1

Number_Bonds 136

Rotat_Bonds 27

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 9.14

logP 16.1533

PSA 43.37

MR 251.042

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.95949

PM7_Total_Energy_ev -8474.84519

PM7_Electronic_Energy_ev -127504.74914

PM7_Dipole_Debye 4.14824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -1.646

PM7_COSMO_Area_square_ang 682.15

PM7_COSMO_Volue_cubic_ang 1168.61

PM7_Electron_Affinity_ev 1.646

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -5.2635

PM7_Electronigativity_ev 5.2635

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 3.8292235314443674

OPENEYE_Name 5-methoxy-2-methyl-3-[(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)C)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)OC

Canonical_SMILES COC1=CC(=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/C53H80O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3

InChI_3D 1S/C53H80O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+

AuxInfo 1/0/N:27,28,30,32,34,35,33,31,29,26,25,36,38,40,42,44,45,43,41,39,8,47,10,49,12,51,14,53,15,52,13,50,11,48,9,46,7,37,1,17,19,21,23,24,22,20,18,16,2,3,5,4,6,54,55,56/E:(1,2)/rA:136nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s2;s3s4;;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;w15;s2;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s39;s19s38;s18s41;s21s40;s20s43;s23s42;s22s45;s24s44;d5;d6;s4s36;s1;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;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;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;5.8282,24.6747,0;6.0695,3.4874,0;6.818,21.2077,0;8.675,5.9797,0;7.8077,17.7406,0;10.7771,7.3395,0;8.7975,14.2736,0;9.7873,10.8066,0;3.467,1.995,0;6.3307,25.5392,0;6.0725,4.4874,0;7.3205,22.0722,0;9.5395,5.4771,0;8.3103,18.6052,0;11.2796,8.2041,0;9.3001,15.1381,0;10.2898,11.6711,0;2.3818,-.3797,0;3.4641,.995,0;5.8333,26.4067,0;7.3307,25.5363,0;5.2079,4.9899,0;8.3205,22.0693,0;9.5366,4.4771,0;9.3103,18.6022,0;12.2796,8.2011,0;10.3001,15.1352,0;11.2898,11.6681,0;-2.5995,1.4976,0;1.735,2.0001,0;6.3256,23.8072,0;5.202,2.9899,0;7.3154,20.3402,0;7.8075,5.4822,0;8.3052,16.8731,0;11.2745,6.472,0;9.295,13.4061,0;10.2847,9.9391,0;4.3345,2.4925,0;6.8231,22.9397,0;6.94,4.9848,0;7.8128,19.4727,0;10.407,5.9746,0;8.8026,16.0056,0;10.7822,9.0716,0;9.7924,12.5386,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;-1.3001,.2469,0;2.604,2.9976,0;5.3282,24.6762,0;6.5018,3.2361,0;6.318,21.2091,0;8.6764,6.4797,0;7.3077,17.7421,0;10.2771,7.341,0;8.2975,14.2751,0;9.2873,10.808,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;5.3995,26.158,0;6.267,26.6555,0;5.5846,26.8405,0;7.3322,26.0363,0;7.3293,25.0363,0;7.8307,25.5348,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;8.319,21.5693,0;8.322,22.5693,0;8.8205,22.0678,0;9.0366,4.4786,0;10.0366,4.4757,0;9.5351,3.9771,0;9.3088,18.1022,0;9.3118,19.1022,0;9.8103,18.6007,0;12.2781,7.7011,0;12.2811,8.7011,0;12.7796,8.1996,0;10.2986,14.6352,0;10.3015,15.6352,0;10.8001,15.1337,0;11.2884,11.1681,0;11.2913,12.1681,0;11.7898,11.6667,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-3.0318,1.2463,0;1.9837,1.5664,0;1.4863,2.4339,0;5.8919,23.5585,0;6.7594,24.0559,0;4.9533,3.4237,0;5.4508,2.5562,0;6.8817,20.0914,0;7.7492,20.5889,0;7.5588,5.916,0;8.0562,5.0485,0;7.8714,16.6244,0;8.7389,17.1218,0;11.5232,6.0383,0;11.7083,6.7207,0;9.7287,13.6548,0;8.8612,13.1574,0;10.7185,10.1878,0;9.851,9.6903,0;4.5833,2.0587,0;4.0858,2.9262,0;7.2568,23.1884,0;6.3893,22.691,0;7.1887,4.5511,0;6.6913,5.4185,0;8.2466,19.7214,0;7.3791,19.2239,0;10.6557,5.5408,0;10.1583,6.4083,0;9.2364,16.2544,0;8.3689,15.7569,0;10.3484,8.8228,0;11.2159,9.3203,0;10.2261,12.7873,0;9.3587,12.2899,0;

Duplicates ChEBI183116

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183116.sdf

Formula	C₅₃H₈₀O₃
MW	765.21
InChIKey	XLPIHYMHOSPCOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	56
Number_Rings	1
Number_Bonds	136
Rotat_Bonds	27
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	9.14
logP	16.1533
PSA	43.37
MR	251.042
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.95949
PM7_Total_Energy_ev	-8474.84519
PM7_Electronic_Energy_ev	-127504.74914
PM7_Dipole_Debye	4.14824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-1.646
PM7_COSMO_Area_square_ang	682.15
PM7_COSMO_Volue_cubic_ang	1168.61
PM7_Electron_Affinity_ev	1.646
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-5.2635
PM7_Electronigativity_ev	5.2635
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	3.8292235314443674
OPENEYE_Name	5-methoxy-2-methyl-3-[(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)C)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)OC
Canonical_SMILES	COC1=CC(=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/C53H80O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3
InChI_3D	1S/C53H80O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+
AuxInfo	1/0/N:27,28,30,32,34,35,33,31,29,26,25,36,38,40,42,44,45,43,41,39,8,47,10,49,12,51,14,53,15,52,13,50,11,48,9,46,7,37,1,17,19,21,23,24,22,20,18,16,2,3,5,4,6,54,55,56/E:(1,2)/rA:136nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s2;s3s4;;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;w15;s2;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s39;s19s38;s18s41;s21s40;s20s43;s23s42;s22s45;s24s44;d5;d6;s4s36;s1;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;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;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;5.8282,24.6747,0;6.0695,3.4874,0;6.818,21.2077,0;8.675,5.9797,0;7.8077,17.7406,0;10.7771,7.3395,0;8.7975,14.2736,0;9.7873,10.8066,0;3.467,1.995,0;6.3307,25.5392,0;6.0725,4.4874,0;7.3205,22.0722,0;9.5395,5.4771,0;8.3103,18.6052,0;11.2796,8.2041,0;9.3001,15.1381,0;10.2898,11.6711,0;2.3818,-.3797,0;3.4641,.995,0;5.8333,26.4067,0;7.3307,25.5363,0;5.2079,4.9899,0;8.3205,22.0693,0;9.5366,4.4771,0;9.3103,18.6022,0;12.2796,8.2011,0;10.3001,15.1352,0;11.2898,11.6681,0;-2.5995,1.4976,0;1.735,2.0001,0;6.3256,23.8072,0;5.202,2.9899,0;7.3154,20.3402,0;7.8075,5.4822,0;8.3052,16.8731,0;11.2745,6.472,0;9.295,13.4061,0;10.2847,9.9391,0;4.3345,2.4925,0;6.8231,22.9397,0;6.94,4.9848,0;7.8128,19.4727,0;10.407,5.9746,0;8.8026,16.0056,0;10.7822,9.0716,0;9.7924,12.5386,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;-1.3001,.2469,0;2.604,2.9976,0;5.3282,24.6762,0;6.5018,3.2361,0;6.318,21.2091,0;8.6764,6.4797,0;7.3077,17.7421,0;10.2771,7.341,0;8.2975,14.2751,0;9.2873,10.808,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;5.3995,26.158,0;6.267,26.6555,0;5.5846,26.8405,0;7.3322,26.0363,0;7.3293,25.0363,0;7.8307,25.5348,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;8.319,21.5693,0;8.322,22.5693,0;8.8205,22.0678,0;9.0366,4.4786,0;10.0366,4.4757,0;9.5351,3.9771,0;9.3088,18.1022,0;9.3118,19.1022,0;9.8103,18.6007,0;12.2781,7.7011,0;12.2811,8.7011,0;12.7796,8.1996,0;10.2986,14.6352,0;10.3015,15.6352,0;10.8001,15.1337,0;11.2884,11.1681,0;11.2913,12.1681,0;11.7898,11.6667,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-3.0318,1.2463,0;1.9837,1.5664,0;1.4863,2.4339,0;5.8919,23.5585,0;6.7594,24.0559,0;4.9533,3.4237,0;5.4508,2.5562,0;6.8817,20.0914,0;7.7492,20.5889,0;7.5588,5.916,0;8.0562,5.0485,0;7.8714,16.6244,0;8.7389,17.1218,0;11.5232,6.0383,0;11.7083,6.7207,0;9.7287,13.6548,0;8.8612,13.1574,0;10.7185,10.1878,0;9.851,9.6903,0;4.5833,2.0587,0;4.0858,2.9262,0;7.2568,23.1884,0;6.3893,22.691,0;7.1887,4.5511,0;6.6913,5.4185,0;8.2466,19.7214,0;7.3791,19.2239,0;10.6557,5.5408,0;10.1583,6.4083,0;9.2364,16.2544,0;8.3689,15.7569,0;10.3484,8.8228,0;11.2159,9.3203,0;10.2261,12.7873,0;9.3587,12.2899,0;
Duplicates	ChEBI183116
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183116.sdf