CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50772 (14539)

Formula C₅₈H₈₈O₃

MW 833.33

InChIKey DLBRMPAESNEOJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 149

Number_Heavy_Atoms 61

Number_Rings 1

Number_Bonds 149

Rotat_Bonds 30

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 10.11

logP 17.8798

PSA 43.37

MR 274.603

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.78254

PM7_Total_Energy_ev -9197.0338

PM7_Electronic_Energy_ev -144850.78655

PM7_Dipole_Debye 1.02801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 726.61

PM7_COSMO_Volue_cubic_ang 1263.04

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 7.103

PM7_Global_Hardness_ev 3.5515

PM7_Global_Softness_ev 0.2815711671124877

PM7_Chemical_Potential_ev -5.1735

PM7_Electronigativity_ev 5.1735

PM7_Back_Donation_Energy_ev -0.887875

PM7_Electrophilicity_ev 3.768140539208785

OPENEYE_Name 3-[(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-methoxy-2-methyl-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)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(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C)C)C)C)C

InChI 1/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3

InChI_3D 1S/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+

AuxInfo 1/0/N:29,30,32,34,36,38,37,35,33,31,28,27,39,41,43,45,47,49,48,46,44,42,8,51,10,53,12,55,14,57,16,58,15,56,13,54,11,52,9,50,7,40,1,18,20,22,24,26,25,23,21,19,17,2,3,5,4,6,59,60,61/E:(1,2)/rA:149nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s2;s3s4;;;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;w15;w16;s2;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s42;s20s41;s19s44;s22s43;s21s46;s24s45;s23s48;s26s47;s25s49;d5;d6;s4s39;s1;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;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;6.1108,17.4873,0;6.0695,3.4874,0;9.572,16.4771,0;8.675,5.9797,0;13.0331,15.4669,0;11.2804,8.472,0;15.6238,12.9592,0;14.7474,9.4618,0;18.2145,10.4516,0;3.467,1.995,0;5.2433,16.9899,0;6.0725,4.4874,0;8.7045,15.9796,0;8.6779,6.9797,0;12.1656,14.9694,0;12.145,7.9695,0;15.6267,13.9592,0;15.612,8.9592,0;18.2174,11.4516,0;2.3818,-.3797,0;3.4641,.995,0;4.3788,17.4924,0;5.2404,15.9899,0;5.2079,4.9899,0;8.7015,14.9796,0;7.8134,7.4822,0;12.1627,13.9694,0;12.142,6.9695,0;16.4942,14.4567,0;15.609,7.9592,0;19.0849,11.949,0;-2.5995,1.4976,0;1.735,2.0001,0;6.9754,16.9847,0;5.202,2.9899,0;10.4365,15.9745,0;7.8075,5.4822,0;13.8977,14.9643,0;10.4129,7.9746,0;16.4883,12.4567,0;13.88,8.9643,0;17.347,9.9541,0;4.3345,2.4925,0;7.8399,16.4822,0;6.94,4.9848,0;11.3011,15.472,0;9.5454,7.4771,0;14.7622,14.4618,0;13.0125,8.4669,0;17.3529,11.9541,0;16.4795,9.4567,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;-1.3001,.2469,0;2.604,2.9976,0;6.1123,17.9873,0;6.5018,3.2361,0;9.5734,16.9771,0;9.1072,5.7284,0;13.0346,15.9669,0;11.2819,8.972,0;15.19,12.7105,0;14.7489,9.9618,0;18.6468,10.2003,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;4.6301,17.9247,0;4.1275,17.0601,0;3.9465,17.7437,0;4.7404,15.9913,0;5.7404,15.9884,0;5.2389,15.4899,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;9.2015,14.9782,0;8.2015,14.9811,0;8.7,14.4796,0;7.5621,7.05,0;8.0647,7.9145,0;7.3811,7.7335,0;12.6627,13.968,0;11.6627,13.9709,0;12.1612,13.4694,0;11.642,6.9709,0;12.642,6.968,0;12.1405,6.4695,0;16.743,14.0229,0;16.2455,14.8904,0;16.928,14.7054,0;15.109,7.9607,0;16.109,7.9578,0;15.6076,7.4592,0;19.3337,11.5153,0;18.8362,12.3827,0;19.5187,12.1977,0;-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;7.2267,17.417,0;6.7241,16.5525,0;4.9533,3.4237,0;5.4508,2.5562,0;10.6878,16.4068,0;10.1852,15.5423,0;8.0562,5.0485,0;7.5588,5.916,0;14.1489,15.3966,0;13.6464,14.532,0;10.6616,7.5408,0;10.1642,8.4083,0;16.2371,12.0244,0;16.7396,12.8889,0;13.6312,9.3981,0;14.1287,8.5306,0;17.0983,10.3879,0;17.5957,9.5204,0;4.5833,2.0587,0;4.0858,2.9262,0;7.5887,16.0499,0;8.0912,16.9145,0;6.6913,5.4185,0;7.1887,4.5511,0;11.0498,15.0397,0;11.5523,15.9043,0;9.2967,7.9109,0;9.7941,7.0434,0;14.5109,14.0295,0;15.0135,14.894,0;13.2612,8.0331,0;12.7637,8.9006,0;17.6042,12.3864,0;17.1016,11.5218,0;16.7282,9.0229,0;16.2308,9.8904,0;

Duplicates ChEBI50772

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50772.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50772.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50772.sdf

Formula	C₅₈H₈₈O₃
MW	833.33
InChIKey	DLBRMPAESNEOJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	149
Number_Heavy_Atoms	61
Number_Rings	1
Number_Bonds	149
Rotat_Bonds	30
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	10.11
logP	17.8798
PSA	43.37
MR	274.603
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.78254
PM7_Total_Energy_ev	-9197.0338
PM7_Electronic_Energy_ev	-144850.78655
PM7_Dipole_Debye	1.02801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	726.61
PM7_COSMO_Volue_cubic_ang	1263.04
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	7.103
PM7_Global_Hardness_ev	3.5515
PM7_Global_Softness_ev	0.2815711671124877
PM7_Chemical_Potential_ev	-5.1735
PM7_Electronigativity_ev	5.1735
PM7_Back_Donation_Energy_ev	-0.887875
PM7_Electrophilicity_ev	3.768140539208785
OPENEYE_Name	3-[(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-methoxy-2-methyl-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)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(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C)C)C)C)C
InChI	1/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3
InChI_3D	1S/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+
AuxInfo	1/0/N:29,30,32,34,36,38,37,35,33,31,28,27,39,41,43,45,47,49,48,46,44,42,8,51,10,53,12,55,14,57,16,58,15,56,13,54,11,52,9,50,7,40,1,18,20,22,24,26,25,23,21,19,17,2,3,5,4,6,59,60,61/E:(1,2)/rA:149nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s2;s3s4;;;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;w15;w16;s2;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s42;s20s41;s19s44;s22s43;s21s46;s24s45;s23s48;s26s47;s25s49;d5;d6;s4s39;s1;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;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;6.1108,17.4873,0;6.0695,3.4874,0;9.572,16.4771,0;8.675,5.9797,0;13.0331,15.4669,0;11.2804,8.472,0;15.6238,12.9592,0;14.7474,9.4618,0;18.2145,10.4516,0;3.467,1.995,0;5.2433,16.9899,0;6.0725,4.4874,0;8.7045,15.9796,0;8.6779,6.9797,0;12.1656,14.9694,0;12.145,7.9695,0;15.6267,13.9592,0;15.612,8.9592,0;18.2174,11.4516,0;2.3818,-.3797,0;3.4641,.995,0;4.3788,17.4924,0;5.2404,15.9899,0;5.2079,4.9899,0;8.7015,14.9796,0;7.8134,7.4822,0;12.1627,13.9694,0;12.142,6.9695,0;16.4942,14.4567,0;15.609,7.9592,0;19.0849,11.949,0;-2.5995,1.4976,0;1.735,2.0001,0;6.9754,16.9847,0;5.202,2.9899,0;10.4365,15.9745,0;7.8075,5.4822,0;13.8977,14.9643,0;10.4129,7.9746,0;16.4883,12.4567,0;13.88,8.9643,0;17.347,9.9541,0;4.3345,2.4925,0;7.8399,16.4822,0;6.94,4.9848,0;11.3011,15.472,0;9.5454,7.4771,0;14.7622,14.4618,0;13.0125,8.4669,0;17.3529,11.9541,0;16.4795,9.4567,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;-1.3001,.2469,0;2.604,2.9976,0;6.1123,17.9873,0;6.5018,3.2361,0;9.5734,16.9771,0;9.1072,5.7284,0;13.0346,15.9669,0;11.2819,8.972,0;15.19,12.7105,0;14.7489,9.9618,0;18.6468,10.2003,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;4.6301,17.9247,0;4.1275,17.0601,0;3.9465,17.7437,0;4.7404,15.9913,0;5.7404,15.9884,0;5.2389,15.4899,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;9.2015,14.9782,0;8.2015,14.9811,0;8.7,14.4796,0;7.5621,7.05,0;8.0647,7.9145,0;7.3811,7.7335,0;12.6627,13.968,0;11.6627,13.9709,0;12.1612,13.4694,0;11.642,6.9709,0;12.642,6.968,0;12.1405,6.4695,0;16.743,14.0229,0;16.2455,14.8904,0;16.928,14.7054,0;15.109,7.9607,0;16.109,7.9578,0;15.6076,7.4592,0;19.3337,11.5153,0;18.8362,12.3827,0;19.5187,12.1977,0;-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;7.2267,17.417,0;6.7241,16.5525,0;4.9533,3.4237,0;5.4508,2.5562,0;10.6878,16.4068,0;10.1852,15.5423,0;8.0562,5.0485,0;7.5588,5.916,0;14.1489,15.3966,0;13.6464,14.532,0;10.6616,7.5408,0;10.1642,8.4083,0;16.2371,12.0244,0;16.7396,12.8889,0;13.6312,9.3981,0;14.1287,8.5306,0;17.0983,10.3879,0;17.5957,9.5204,0;4.5833,2.0587,0;4.0858,2.9262,0;7.5887,16.0499,0;8.0912,16.9145,0;6.6913,5.4185,0;7.1887,4.5511,0;11.0498,15.0397,0;11.5523,15.9043,0;9.2967,7.9109,0;9.7941,7.0434,0;14.5109,14.0295,0;15.0135,14.894,0;13.2612,8.0331,0;12.7637,8.9006,0;17.6042,12.3864,0;17.1016,11.5218,0;16.7282,9.0229,0;16.2308,9.8904,0;
Duplicates	ChEBI50772
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50772.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50772.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50772.sdf