CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28636 (8318)

Formula C₄₈H₇₂O₃

MW 697.09

InChIKey FLYBTLROCQBHMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 51

Number_Rings 1

Number_Bonds 123

Rotat_Bonds 24

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 8.17

logP 14.4268

PSA 43.37

MR 227.481

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.77501

PM7_Total_Energy_ev -7752.63531

PM7_Electronic_Energy_ev -105438.37411

PM7_Dipole_Debye 3.74309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 675.31

PM7_COSMO_Volue_cubic_ang 1063.71

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -5.2915

PM7_Electronigativity_ev 5.2915

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 3.815229901893991

OPENEYE_Name 5-methoxy-2-methyl-3-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]-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)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(/CCC=C(C)C)C)C)C)C)C)/C)C)C

InChI 1/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3

InChI_3D 1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+

AuxInfo 1/0/N:25,26,28,30,32,31,29,27,24,23,33,35,37,39,41,40,38,36,8,43,10,45,12,47,14,48,13,46,11,44,9,42,7,34,1,16,18,20,22,21,19,17,15,2,3,5,4,6,49,50,51/E:(1,2)/rA:123nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s2;s3s4;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;s2;s15;s16;s16;s17;s18;s19;s20;s21;s22;;s3s7;s8;s9;s10;s11;s12;s13;s14;s15s36;s18s35;s17s38;s20s37;s19s40;s22s39;s21s41;d5;d6;s4s33;s1;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;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;s35;s35;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;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;8.6986,13.9796,0;6.0695,3.4874,0;11.2893,11.472,0;9.5366,4.4771,0;13.88,8.9643,0;13.0036,5.4669,0;16.4706,6.4567,0;3.467,1.995,0;8.7015,14.9796,0;6.9341,2.9848,0;11.2922,12.472,0;10.4011,3.9746,0;13.8829,9.9643,0;13.8681,4.9644,0;16.4736,7.4567,0;2.3818,-.3797,0;3.4641,.995,0;7.837,15.4822,0;9.569,15.4771,0;6.9311,1.9848,0;12.1597,12.9694,0;10.3982,2.9746,0;14.7504,10.4618,0;13.8652,3.9644,0;17.3411,7.9541,0;-2.5995,1.4976,0;1.735,2.0001,0;9.5631,13.4771,0;5.202,2.9899,0;12.1538,10.9694,0;8.6691,3.9797,0;14.7445,8.4618,0;12.1361,4.9695,0;15.6031,5.9592,0;4.3345,2.4925,0;10.4277,12.9745,0;7.8016,3.4823,0;13.0184,10.4669,0;11.2686,4.472,0;15.609,7.9592,0;14.7356,5.4618,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;-1.3001,.2469,0;2.604,2.9976,0;8.2648,13.7309,0;6.071,3.9874,0;10.8555,11.2233,0;9.538,4.9771,0;13.4462,8.7156,0;13.0051,5.9669,0;16.9029,6.2054,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;7.5857,15.0499,0;8.0882,15.9145,0;7.4047,15.7335,0;9.3203,15.9108,0;9.8177,15.0433,0;10.0028,15.7258,0;6.4311,1.9863,0;7.4311,1.9833,0;6.9297,1.4848,0;12.4084,12.5357,0;11.911,13.4032,0;12.5935,13.2182,0;10.8982,2.9731,0;9.8982,2.9761,0;10.3967,2.4746,0;14.9991,10.028,0;14.5017,10.8955,0;15.1841,10.7105,0;13.3652,3.9658,0;14.3652,3.9629,0;13.8637,3.4644,0;17.5898,7.5204,0;17.0924,8.3879,0;17.7748,8.2029,0;-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;9.3118,13.0448,0;9.8144,13.9094,0;4.9533,3.4237,0;5.4508,2.5562,0;11.9025,10.5372,0;12.4051,11.4017,0;8.4203,4.4134,0;8.9178,3.5459,0;14.4932,8.0295,0;14.9958,8.8941,0;11.8874,5.4032,0;12.3848,4.5357,0;15.3544,6.393,0;15.8519,5.5255,0;4.5833,2.0587,0;4.0858,2.9262,0;10.6789,13.4068,0;10.1764,12.5423,0;7.5529,3.916,0;8.0503,3.0485,0;13.2696,10.8992,0;12.7671,10.0346,0;11.5173,4.0383,0;11.0199,4.9058,0;15.8603,8.3915,0;15.3578,7.527,0;14.9844,5.0281,0;14.4869,5.8956,0;

Duplicates ChEBI28636

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28636.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28636.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28636.sdf

Formula	C₄₈H₇₂O₃
MW	697.09
InChIKey	FLYBTLROCQBHMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	51
Number_Rings	1
Number_Bonds	123
Rotat_Bonds	24
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	8.17
logP	14.4268
PSA	43.37
MR	227.481
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.77501
PM7_Total_Energy_ev	-7752.63531
PM7_Electronic_Energy_ev	-105438.37411
PM7_Dipole_Debye	3.74309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	675.31
PM7_COSMO_Volue_cubic_ang	1063.71
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-5.2915
PM7_Electronigativity_ev	5.2915
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	3.815229901893991
OPENEYE_Name	5-methoxy-2-methyl-3-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]-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)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(/CCC=C(C)C)C)C)C)C)C)/C)C)C
InChI	1/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3
InChI_3D	1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+
AuxInfo	1/0/N:25,26,28,30,32,31,29,27,24,23,33,35,37,39,41,40,38,36,8,43,10,45,12,47,14,48,13,46,11,44,9,42,7,34,1,16,18,20,22,21,19,17,15,2,3,5,4,6,49,50,51/E:(1,2)/rA:123nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s2;s3s4;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;s2;s15;s16;s16;s17;s18;s19;s20;s21;s22;;s3s7;s8;s9;s10;s11;s12;s13;s14;s15s36;s18s35;s17s38;s20s37;s19s40;s22s39;s21s41;d5;d6;s4s33;s1;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;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;s35;s35;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;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;8.6986,13.9796,0;6.0695,3.4874,0;11.2893,11.472,0;9.5366,4.4771,0;13.88,8.9643,0;13.0036,5.4669,0;16.4706,6.4567,0;3.467,1.995,0;8.7015,14.9796,0;6.9341,2.9848,0;11.2922,12.472,0;10.4011,3.9746,0;13.8829,9.9643,0;13.8681,4.9644,0;16.4736,7.4567,0;2.3818,-.3797,0;3.4641,.995,0;7.837,15.4822,0;9.569,15.4771,0;6.9311,1.9848,0;12.1597,12.9694,0;10.3982,2.9746,0;14.7504,10.4618,0;13.8652,3.9644,0;17.3411,7.9541,0;-2.5995,1.4976,0;1.735,2.0001,0;9.5631,13.4771,0;5.202,2.9899,0;12.1538,10.9694,0;8.6691,3.9797,0;14.7445,8.4618,0;12.1361,4.9695,0;15.6031,5.9592,0;4.3345,2.4925,0;10.4277,12.9745,0;7.8016,3.4823,0;13.0184,10.4669,0;11.2686,4.472,0;15.609,7.9592,0;14.7356,5.4618,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;-1.3001,.2469,0;2.604,2.9976,0;8.2648,13.7309,0;6.071,3.9874,0;10.8555,11.2233,0;9.538,4.9771,0;13.4462,8.7156,0;13.0051,5.9669,0;16.9029,6.2054,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;7.5857,15.0499,0;8.0882,15.9145,0;7.4047,15.7335,0;9.3203,15.9108,0;9.8177,15.0433,0;10.0028,15.7258,0;6.4311,1.9863,0;7.4311,1.9833,0;6.9297,1.4848,0;12.4084,12.5357,0;11.911,13.4032,0;12.5935,13.2182,0;10.8982,2.9731,0;9.8982,2.9761,0;10.3967,2.4746,0;14.9991,10.028,0;14.5017,10.8955,0;15.1841,10.7105,0;13.3652,3.9658,0;14.3652,3.9629,0;13.8637,3.4644,0;17.5898,7.5204,0;17.0924,8.3879,0;17.7748,8.2029,0;-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;9.3118,13.0448,0;9.8144,13.9094,0;4.9533,3.4237,0;5.4508,2.5562,0;11.9025,10.5372,0;12.4051,11.4017,0;8.4203,4.4134,0;8.9178,3.5459,0;14.4932,8.0295,0;14.9958,8.8941,0;11.8874,5.4032,0;12.3848,4.5357,0;15.3544,6.393,0;15.8519,5.5255,0;4.5833,2.0587,0;4.0858,2.9262,0;10.6789,13.4068,0;10.1764,12.5423,0;7.5529,3.916,0;8.0503,3.0485,0;13.2696,10.8992,0;12.7671,10.0346,0;11.5173,4.0383,0;11.0199,4.9058,0;15.8603,8.3915,0;15.3578,7.527,0;14.9844,5.0281,0;14.4869,5.8956,0;
Duplicates	ChEBI28636
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28636.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28636.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28636.sdf