CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28423 (8209)

Formula C₄₇H₇₀O₃

MW 683.07

InChIKey AFTBILPWMUSGIN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 50

Number_Rings 1

Number_Bonds 120

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 8.11

logP 14.0367

PSA 43.37

MR 222.674

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.76031

PM7_Total_Energy_ev -7602.61174

PM7_Electronic_Energy_ev -102548.07735

PM7_Dipole_Debye 3.90821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -1.726

PM7_COSMO_Area_square_ang 647.98

PM7_COSMO_Volue_cubic_ang 1055.86

PM7_Electron_Affinity_ev 1.726

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -5.3325

PM7_Electronigativity_ev 5.3325

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 3.9422648343269096

OPENEYE_Name 2-methoxy-6-[(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(=CC1=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

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

InChI 1/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3

InChI_3D 1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+

AuxInfo 1/0/N:24,25,27,29,31,30,28,26,23,32,34,36,38,40,39,37,35,8,42,10,44,12,46,14,47,13,45,11,43,9,41,7,33,1,2,16,18,20,22,21,19,17,15,3,5,4,6,48,49,50/E:(1,2)/rA:120nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;s15;s16;s16;s17;s18;s19;s20;s21;s22;;s3s7;s8;s9;s10;s11;s12;s13;s14;s15s35;s18s34;s17s37;s20s36;s19s39;s22s38;s21s40;d5;d6;s4s32;s1;s2;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;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.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;-1.7409,4.0001,0;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;2.3856,2.3732,0;-1.3001,.2469,0;1.3001,.2469,0;-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;-1.4896,3.5679,0;-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;

Duplicates ChEBI28423

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28423.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28423.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28423.sdf

Formula	C₄₇H₇₀O₃
MW	683.07
InChIKey	AFTBILPWMUSGIN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	50
Number_Rings	1
Number_Bonds	120
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	8.11
logP	14.0367
PSA	43.37
MR	222.674
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.76031
PM7_Total_Energy_ev	-7602.61174
PM7_Electronic_Energy_ev	-102548.07735
PM7_Dipole_Debye	3.90821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-1.726
PM7_COSMO_Area_square_ang	647.98
PM7_COSMO_Volue_cubic_ang	1055.86
PM7_Electron_Affinity_ev	1.726
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-5.3325
PM7_Electronigativity_ev	5.3325
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	3.9422648343269096
OPENEYE_Name	2-methoxy-6-[(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(=CC1=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
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
InChI	1/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3
InChI_3D	1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+
AuxInfo	1/0/N:24,25,27,29,31,30,28,26,23,32,34,36,38,40,39,37,35,8,42,10,44,12,46,14,47,13,45,11,43,9,41,7,33,1,2,16,18,20,22,21,19,17,15,3,5,4,6,48,49,50/E:(1,2)/rA:120nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;s15;s16;s16;s17;s18;s19;s20;s21;s22;;s3s7;s8;s9;s10;s11;s12;s13;s14;s15s35;s18s34;s17s37;s20s36;s19s39;s22s38;s21s40;d5;d6;s4s32;s1;s2;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;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.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;-1.7409,4.0001,0;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;2.3856,2.3732,0;-1.3001,.2469,0;1.3001,.2469,0;-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;-1.4896,3.5679,0;-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;
Duplicates	ChEBI28423
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28423.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28423.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28423.sdf