CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27688 (7760)

Formula C₄₈H₇₂O₄

MW 713.09

InChIKey JCTZZCUQMAEFJG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 52

Number_Rings 1

Number_Bonds 124

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.55

logP 14.3125

PSA 63.6

MR 229.053

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.42687

PM7_Total_Energy_ev -8047.75905

PM7_Electronic_Energy_ev -111418.00999

PM7_Dipole_Debye 4.81117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -1.771

PM7_COSMO_Area_square_ang 651.41

PM7_COSMO_Volue_cubic_ang 1085.22

PM7_Electron_Affinity_ev 1.771

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 7.131

PM7_Global_Hardness_ev 3.5655

PM7_Global_Softness_ev 0.28046557285093254

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -0.891375

PM7_Electrophilicity_ev 3.993581860889076

OPENEYE_Name 2-hydroxy-3-methoxy-6-methyl-5-[(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)O)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)C)C

Canonical_SMILES COC1=C(O)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(/CCC=C(C)C)C)C)C)C)C)C)C)C

InChI 1/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3

InChI_3D 1S/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+

AuxInfo 1/0/N:25,26,28,30,32,31,29,27,24,23,33,35,37,39,41,40,38,36,8,43,10,45,12,47,14,48,13,46,11,44,9,42,7,34,16,18,20,22,21,19,17,15,1,2,5,6,3,4,49,50,51,52/E:(1,2)/rA:124nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;s1;s15;s16;s16;s17;s18;s19;s20;s21;s22;;s2s7;s8;s9;s10;s11;s12;s13;s14;s15s36;s18s35;s17s38;s20s37;s19s40;s22s39;s21s41;d5;d6;s3;s4s33;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;s51;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;1.5055,23.4643,0;-5.2079,4.9899,0;-.9868,20.8588,0;-6.4484,7.8523,0;-3.4791,18.2534,0;-5.4587,11.3193,0;-4.4689,14.7864,0;-2.6054,3.4976,0;2.5055,23.4672,0;-5.2109,5.9899,0;.0132,20.8618,0;-6.951,8.7168,0;-2.4791,18.2563,0;-5.9612,12.1839,0;-4.9714,15.6509,0;-1.7328,-.0038,0;-1.7409,4.0001,0;3.003,24.3347,0;3.0081,22.6027,0;-4.3463,6.4925,0;.5158,19.9972,0;-7.951,8.7139,0;-1.9766,17.3918,0;-6.9612,12.1809,0;-5.9714,15.648,0;2.3886,3.3732,0;-1.735,2.0001,0;1.0081,22.5968,0;-4.3404,4.4925,0;-1.4842,19.9913,0;-6.9459,6.9848,0;-3.9766,17.3859,0;-5.9561,10.4518,0;-4.9663,13.9189,0;-3.4729,3.995,0;.5106,21.7293,0;-6.0784,6.4873,0;-1.9817,19.1238,0;-6.4535,9.5843,0;-4.474,16.5184,0;-5.4638,13.0514,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-3.0348,2.2463,0;1.2543,23.8965,0;-5.6402,4.7386,0;-1.2381,21.2911,0;-5.9484,7.8538,0;-3.7304,18.6857,0;-4.9587,11.3208,0;-3.9689,14.7878,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-1.4896,3.5679,0;-1.9922,4.4324,0;-1.3086,4.2514,0;2.5692,24.5834,0;3.2517,24.7685,0;3.4367,24.086,0;3.4404,22.854,0;2.5758,22.3514,0;3.2594,22.1704,0;-4.0951,6.0602,0;-4.5976,6.9247,0;-3.9141,6.7437,0;.0835,19.746,0;.948,20.2485,0;.767,19.565,0;-7.9495,8.2139,0;-7.9525,9.2139,0;-8.451,8.7124,0;-2.4088,17.1405,0;-1.5443,17.6431,0;-1.7253,16.9595,0;-6.9597,11.6809,0;-6.9627,12.6809,0;-7.4612,12.1794,0;-5.97,15.148,0;-5.9729,16.148,0;-6.4714,15.6465,0;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;.5743,22.8455,0;1.4418,22.3481,0;-4.5892,4.0587,0;-4.0917,4.9262,0;-1.918,20.2401,0;-1.0505,19.7426,0;-7.1946,6.551,0;-7.3796,7.2335,0;-4.4103,17.6346,0;-3.5428,17.1372,0;-5.5224,10.2031,0;-6.3899,10.7005,0;-4.5326,13.6701,0;-5.4001,14.1676,0;-3.2242,4.4288,0;-3.7217,3.5613,0;.9444,21.4806,0;.0769,21.978,0;-5.8297,6.9211,0;-6.3271,6.0536,0;-1.5479,18.8751,0;-2.4154,19.3726,0;-6.8873,9.833,0;-6.0198,9.3356,0;-4.0403,16.2697,0;-4.9077,16.7671,0;-5.8975,13.3001,0;-5.03,12.8026,0;2.1662,.2456,0;

Duplicates ChEBI27688

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27688.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27688.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27688.sdf

Formula	C₄₈H₇₂O₄
MW	713.09
InChIKey	JCTZZCUQMAEFJG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	52
Number_Rings	1
Number_Bonds	124
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.55
logP	14.3125
PSA	63.6
MR	229.053
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.42687
PM7_Total_Energy_ev	-8047.75905
PM7_Electronic_Energy_ev	-111418.00999
PM7_Dipole_Debye	4.81117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-1.771
PM7_COSMO_Area_square_ang	651.41
PM7_COSMO_Volue_cubic_ang	1085.22
PM7_Electron_Affinity_ev	1.771
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	7.131
PM7_Global_Hardness_ev	3.5655
PM7_Global_Softness_ev	0.28046557285093254
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-0.891375
PM7_Electrophilicity_ev	3.993581860889076
OPENEYE_Name	2-hydroxy-3-methoxy-6-methyl-5-[(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)O)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)C)C
Canonical_SMILES	COC1=C(O)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(/CCC=C(C)C)C)C)C)C)C)C)C)C
InChI	1/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3
InChI_3D	1S/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+
AuxInfo	1/0/N:25,26,28,30,32,31,29,27,24,23,33,35,37,39,41,40,38,36,8,43,10,45,12,47,14,48,13,46,11,44,9,42,7,34,16,18,20,22,21,19,17,15,1,2,5,6,3,4,49,50,51,52/E:(1,2)/rA:124nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;s1;s15;s16;s16;s17;s18;s19;s20;s21;s22;;s2s7;s8;s9;s10;s11;s12;s13;s14;s15s36;s18s35;s17s38;s20s37;s19s40;s22s39;s21s41;d5;d6;s3;s4s33;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;s51;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;1.5055,23.4643,0;-5.2079,4.9899,0;-.9868,20.8588,0;-6.4484,7.8523,0;-3.4791,18.2534,0;-5.4587,11.3193,0;-4.4689,14.7864,0;-2.6054,3.4976,0;2.5055,23.4672,0;-5.2109,5.9899,0;.0132,20.8618,0;-6.951,8.7168,0;-2.4791,18.2563,0;-5.9612,12.1839,0;-4.9714,15.6509,0;-1.7328,-.0038,0;-1.7409,4.0001,0;3.003,24.3347,0;3.0081,22.6027,0;-4.3463,6.4925,0;.5158,19.9972,0;-7.951,8.7139,0;-1.9766,17.3918,0;-6.9612,12.1809,0;-5.9714,15.648,0;2.3886,3.3732,0;-1.735,2.0001,0;1.0081,22.5968,0;-4.3404,4.4925,0;-1.4842,19.9913,0;-6.9459,6.9848,0;-3.9766,17.3859,0;-5.9561,10.4518,0;-4.9663,13.9189,0;-3.4729,3.995,0;.5106,21.7293,0;-6.0784,6.4873,0;-1.9817,19.1238,0;-6.4535,9.5843,0;-4.474,16.5184,0;-5.4638,13.0514,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-3.0348,2.2463,0;1.2543,23.8965,0;-5.6402,4.7386,0;-1.2381,21.2911,0;-5.9484,7.8538,0;-3.7304,18.6857,0;-4.9587,11.3208,0;-3.9689,14.7878,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-1.4896,3.5679,0;-1.9922,4.4324,0;-1.3086,4.2514,0;2.5692,24.5834,0;3.2517,24.7685,0;3.4367,24.086,0;3.4404,22.854,0;2.5758,22.3514,0;3.2594,22.1704,0;-4.0951,6.0602,0;-4.5976,6.9247,0;-3.9141,6.7437,0;.0835,19.746,0;.948,20.2485,0;.767,19.565,0;-7.9495,8.2139,0;-7.9525,9.2139,0;-8.451,8.7124,0;-2.4088,17.1405,0;-1.5443,17.6431,0;-1.7253,16.9595,0;-6.9597,11.6809,0;-6.9627,12.6809,0;-7.4612,12.1794,0;-5.97,15.148,0;-5.9729,16.148,0;-6.4714,15.6465,0;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;.5743,22.8455,0;1.4418,22.3481,0;-4.5892,4.0587,0;-4.0917,4.9262,0;-1.918,20.2401,0;-1.0505,19.7426,0;-7.1946,6.551,0;-7.3796,7.2335,0;-4.4103,17.6346,0;-3.5428,17.1372,0;-5.5224,10.2031,0;-6.3899,10.7005,0;-4.5326,13.6701,0;-5.4001,14.1676,0;-3.2242,4.4288,0;-3.7217,3.5613,0;.9444,21.4806,0;.0769,21.978,0;-5.8297,6.9211,0;-6.3271,6.0536,0;-1.5479,18.8751,0;-2.4154,19.3726,0;-6.8873,9.833,0;-6.0198,9.3356,0;-4.0403,16.2697,0;-4.9077,16.7671,0;-5.8975,13.3001,0;-5.03,12.8026,0;2.1662,.2456,0;
Duplicates	ChEBI27688
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27688.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27688.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27688.sdf