CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50771 (14538)

Formula C₅₈H₈₈O₄

MW 849.33

InChIKey ONGWDJKIJUAIOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 150

Number_Heavy_Atoms 62

Number_Rings 1

Number_Bonds 150

Rotat_Bonds 31

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 9.49

logP 17.7655

PSA 63.6

MR 276.175

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.02326

PM7_Total_Energy_ev -9492.23074

PM7_Electronic_Energy_ev -146383.94041

PM7_Dipole_Debye 2.45516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -1.81

PM7_COSMO_Area_square_ang 777.26

PM7_COSMO_Volue_cubic_ang 1286.74

PM7_Electron_Affinity_ev 1.81

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -5.3715

PM7_Electronigativity_ev 5.3715

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 4.050682612663204

OPENEYE_Name 2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methyl-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)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(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)/C)C)C)C)C

InChI 1/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3

InChI_3D 1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+

AuxInfo 1/0/N:29,30,32,34,36,38,37,35,33,31,28,27,39,41,43,45,47,49,48,46,44,42,8,51,10,53,12,55,14,57,16,58,15,56,13,54,11,52,9,50,7,40,18,20,22,24,26,25,23,21,19,17,1,2,5,6,3,4,59,60,61,62/E:(1,2)/rA:150nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;w15;w16;s1;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;;s2s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s42;s20s41;s19s44;s22s43;s21s46;s24s45;s23s48;s26s47;s25s49;d5;d6;s3;s4s39;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;s38;s39;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;s55;s55;s56;s56;s57;s57;s58;s58;s61;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-29.4978,18.9183,0;-5.2079,4.9899,0;-26.0308,17.9285,0;-7.8134,7.4822,0;-23.4254,15.4362,0;-11.2804,8.472,0;-20.8199,12.9439,0;-14.7474,9.4618,0;-18.2145,10.4516,0;-2.6054,3.4976,0;-30.3624,18.4157,0;-5.2109,5.9899,0;-26.8954,17.426,0;-8.6779,6.9797,0;-23.4283,16.4362,0;-12.145,7.9695,0;-20.8229,13.9439,0;-15.612,8.9592,0;-18.2174,11.4516,0;-1.7328,-.0038,0;-1.7409,4.0001,0;-31.2299,18.9132,0;-30.3594,17.4157,0;-4.3463,6.4925,0;-26.8924,16.426,0;-8.675,5.9797,0;-22.5638,16.9388,0;-12.142,6.9695,0;-19.9583,14.4464,0;-15.609,7.9592,0;-17.3529,11.9541,0;2.3886,3.3732,0;-1.735,2.0001,0;-28.6303,18.4209,0;-4.3404,4.4925,0;-25.1633,17.4311,0;-6.9459,6.9848,0;-22.5579,14.9388,0;-10.4129,7.9746,0;-19.9524,12.4464,0;-13.88,8.9643,0;-17.347,9.9541,0;-3.4729,3.995,0;-27.7628,17.9234,0;-6.0784,6.4873,0;-24.2958,16.9336,0;-9.5454,7.4771,0;-21.6904,14.4413,0;-13.0125,8.4669,0;-19.0849,11.949,0;-16.4795,9.4567,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-3.0348,2.2463,0;-29.4993,19.4183,0;-5.6402,4.7386,0;-26.0323,18.4285,0;-7.8149,7.9822,0;-23.8576,15.1849,0;-11.2819,8.972,0;-21.2522,12.6926,0;-14.7489,9.9618,0;-18.6468,10.2003,0;-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;-30.9812,19.3469,0;-31.4786,18.4794,0;-31.6636,19.1619,0;-30.8594,17.4143,0;-29.8594,17.4172,0;-30.358,16.9157,0;-4.0951,6.0602,0;-4.5976,6.9247,0;-3.9141,6.7437,0;-26.3924,16.4275,0;-27.3924,16.4245,0;-26.8909,15.926,0;-8.175,5.9812,0;-9.175,5.9782,0;-8.6735,5.4797,0;-22.3125,16.5065,0;-22.815,17.371,0;-22.1315,17.19,0;-11.642,6.9709,0;-12.642,6.968,0;-12.1405,6.4695,0;-19.7071,14.0142,0;-20.2096,14.8787,0;-19.5261,14.6977,0;-15.109,7.9607,0;-16.109,7.9578,0;-15.6076,7.4592,0;-17.1016,11.5218,0;-17.6042,12.3864,0;-16.9206,12.2054,0;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;-28.3816,18.8546,0;-28.8791,17.9871,0;-4.5892,4.0587,0;-4.0917,4.9262,0;-24.9146,17.8648,0;-25.412,16.9973,0;-7.1946,6.551,0;-6.6972,7.4185,0;-22.8066,14.505,0;-22.3091,15.3725,0;-10.1642,8.4083,0;-10.6616,7.5408,0;-20.2012,12.0127,0;-19.7037,12.8802,0;-13.6312,9.3981,0;-14.1287,8.5306,0;-17.0983,10.3879,0;-17.5957,9.5204,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-28.0116,17.4897,0;-27.5141,18.3572,0;-5.8297,6.9211,0;-6.3271,6.0536,0;-24.5445,16.4999,0;-24.0471,17.3674,0;-9.7941,7.0434,0;-9.2967,7.9109,0;-21.4417,14.8751,0;-21.9391,14.0076,0;-13.2612,8.0331,0;-12.7637,8.9006,0;-18.8362,12.3827,0;-19.3337,11.5152,0;-16.7282,9.0229,0;-16.2308,9.8904,0;2.1662,.2456,0;

Duplicates ChEBI50771

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50771.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50771.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50771.sdf

Formula	C₅₈H₈₈O₄
MW	849.33
InChIKey	ONGWDJKIJUAIOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	150
Number_Heavy_Atoms	62
Number_Rings	1
Number_Bonds	150
Rotat_Bonds	31
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	9.49
logP	17.7655
PSA	63.6
MR	276.175
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.02326
PM7_Total_Energy_ev	-9492.23074
PM7_Electronic_Energy_ev	-146383.94041
PM7_Dipole_Debye	2.45516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-1.81
PM7_COSMO_Area_square_ang	777.26
PM7_COSMO_Volue_cubic_ang	1286.74
PM7_Electron_Affinity_ev	1.81
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-5.3715
PM7_Electronigativity_ev	5.3715
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	4.050682612663204
OPENEYE_Name	2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methyl-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)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(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)/C)C)C)C)C
InChI	1/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3
InChI_3D	1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+
AuxInfo	1/0/N:29,30,32,34,36,38,37,35,33,31,28,27,39,41,43,45,47,49,48,46,44,42,8,51,10,53,12,55,14,57,16,58,15,56,13,54,11,52,9,50,7,40,18,20,22,24,26,25,23,21,19,17,1,2,5,6,3,4,59,60,61,62/E:(1,2)/rA:150nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;w15;w16;s1;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;;s2s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s42;s20s41;s19s44;s22s43;s21s46;s24s45;s23s48;s26s47;s25s49;d5;d6;s3;s4s39;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;s38;s39;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;s55;s55;s56;s56;s57;s57;s58;s58;s61;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-29.4978,18.9183,0;-5.2079,4.9899,0;-26.0308,17.9285,0;-7.8134,7.4822,0;-23.4254,15.4362,0;-11.2804,8.472,0;-20.8199,12.9439,0;-14.7474,9.4618,0;-18.2145,10.4516,0;-2.6054,3.4976,0;-30.3624,18.4157,0;-5.2109,5.9899,0;-26.8954,17.426,0;-8.6779,6.9797,0;-23.4283,16.4362,0;-12.145,7.9695,0;-20.8229,13.9439,0;-15.612,8.9592,0;-18.2174,11.4516,0;-1.7328,-.0038,0;-1.7409,4.0001,0;-31.2299,18.9132,0;-30.3594,17.4157,0;-4.3463,6.4925,0;-26.8924,16.426,0;-8.675,5.9797,0;-22.5638,16.9388,0;-12.142,6.9695,0;-19.9583,14.4464,0;-15.609,7.9592,0;-17.3529,11.9541,0;2.3886,3.3732,0;-1.735,2.0001,0;-28.6303,18.4209,0;-4.3404,4.4925,0;-25.1633,17.4311,0;-6.9459,6.9848,0;-22.5579,14.9388,0;-10.4129,7.9746,0;-19.9524,12.4464,0;-13.88,8.9643,0;-17.347,9.9541,0;-3.4729,3.995,0;-27.7628,17.9234,0;-6.0784,6.4873,0;-24.2958,16.9336,0;-9.5454,7.4771,0;-21.6904,14.4413,0;-13.0125,8.4669,0;-19.0849,11.949,0;-16.4795,9.4567,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-3.0348,2.2463,0;-29.4993,19.4183,0;-5.6402,4.7386,0;-26.0323,18.4285,0;-7.8149,7.9822,0;-23.8576,15.1849,0;-11.2819,8.972,0;-21.2522,12.6926,0;-14.7489,9.9618,0;-18.6468,10.2003,0;-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;-30.9812,19.3469,0;-31.4786,18.4794,0;-31.6636,19.1619,0;-30.8594,17.4143,0;-29.8594,17.4172,0;-30.358,16.9157,0;-4.0951,6.0602,0;-4.5976,6.9247,0;-3.9141,6.7437,0;-26.3924,16.4275,0;-27.3924,16.4245,0;-26.8909,15.926,0;-8.175,5.9812,0;-9.175,5.9782,0;-8.6735,5.4797,0;-22.3125,16.5065,0;-22.815,17.371,0;-22.1315,17.19,0;-11.642,6.9709,0;-12.642,6.968,0;-12.1405,6.4695,0;-19.7071,14.0142,0;-20.2096,14.8787,0;-19.5261,14.6977,0;-15.109,7.9607,0;-16.109,7.9578,0;-15.6076,7.4592,0;-17.1016,11.5218,0;-17.6042,12.3864,0;-16.9206,12.2054,0;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;-28.3816,18.8546,0;-28.8791,17.9871,0;-4.5892,4.0587,0;-4.0917,4.9262,0;-24.9146,17.8648,0;-25.412,16.9973,0;-7.1946,6.551,0;-6.6972,7.4185,0;-22.8066,14.505,0;-22.3091,15.3725,0;-10.1642,8.4083,0;-10.6616,7.5408,0;-20.2012,12.0127,0;-19.7037,12.8802,0;-13.6312,9.3981,0;-14.1287,8.5306,0;-17.0983,10.3879,0;-17.5957,9.5204,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-28.0116,17.4897,0;-27.5141,18.3572,0;-5.8297,6.9211,0;-6.3271,6.0536,0;-24.5445,16.4999,0;-24.0471,17.3674,0;-9.7941,7.0434,0;-9.2967,7.9109,0;-21.4417,14.8751,0;-21.9391,14.0076,0;-13.2612,8.0331,0;-12.7637,8.9006,0;-18.8362,12.3827,0;-19.3337,11.5152,0;-16.7282,9.0229,0;-16.2308,9.8904,0;2.1662,.2456,0;
Duplicates	ChEBI50771
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50771.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50771.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50771.sdf