CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46448 (13634)

Formula C₄₄H₆₆O₄

MW 659

InChIKey DBESHHFMIFSNRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 114

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 12.6744

PSA 52.6

MR 209.812

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.50387

PM7_Total_Energy_ev -7475.07786

PM7_Electronic_Energy_ev -101174.58143

PM7_Dipole_Debye 1.97608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -1.544

PM7_COSMO_Area_square_ang 586.46

PM7_COSMO_Volue_cubic_ang 1000.89

PM7_Electron_Affinity_ev 1.544

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -5.2075

PM7_Electronigativity_ev 5.2075

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 3.701113177289477

OPENEYE_Name 2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone

SMILES C1(=C(C(=O)C(=C(C1=O)OC)OC)CC=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(OC)C(=O)C(=C(C1=O)C/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/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3

InChI_3D 1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+

AuxInfo 1/0/N:23,24,26,28,29,27,25,22,21,30,31,33,35,37,38,36,34,8,40,10,42,12,44,13,43,11,41,9,39,7,32,15,17,19,20,18,16,14,1,2,5,6,3,4,45,46,47,48/E:(1,2)/rA:114nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;;;;;;w7;d8;w9;w10;w11;w12;w13;s1;s14;s15;s15;s16;s17;s18;s19;s20;;;s2s7;s8;s9;s10;s11;s12;s13;s14s34;s17s33;s16s36;s19s35;s18s38;s20s37;d5;d6;s3s30;s4s31;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;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;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-2.629,11.4975,0;-6.0695,3.4874,0;-6.0902,10.4873,0;-8.675,5.9797,0;-9.5513,9.4771,0;-12.142,6.9695,0;-3.467,1.995,0;-1.7615,11.0001,0;-6.0725,4.4874,0;-5.2227,9.9899,0;-9.5395,5.4771,0;-8.6838,8.9797,0;-12.145,7.9695,0;-1.7328,-.0038,0;-3.4641,.995,0;-1.7586,10.0001,0;-.897,11.5027,0;-5.2079,4.9899,0;-5.2197,8.9899,0;-9.5366,4.4771,0;-8.6809,7.9797,0;-13.0125,8.4669,0;1.7313,-1.0038,0;2.3886,3.3732,0;-1.735,2.0001,0;-3.4936,10.995,0;-5.202,2.9899,0;-6.9547,9.9848,0;-7.8075,5.4822,0;-10.4159,8.9746,0;-11.2745,6.472,0;-4.3345,2.4925,0;-4.3581,10.4924,0;-6.94,4.9848,0;-7.8193,9.4822,0;-10.407,5.9746,0;-11.2804,8.472,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-2.604,2.9976,0;-2.6305,11.9975,0;-6.5018,3.2361,0;-6.0917,10.9873,0;-8.6764,6.4797,0;-9.5528,9.9771,0;-12.5743,6.7182,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-2.2586,9.9986,0;-1.2586,10.0016,0;-1.7571,9.5001,0;-.6457,11.0704,0;-1.1483,11.9349,0;-.4647,11.7539,0;-4.9567,4.5576,0;-5.4592,5.4222,0;-4.7757,5.2412,0;-5.7197,8.9884,0;-4.7197,8.9914,0;-5.2183,8.4899,0;-9.0366,4.4786,0;-10.0366,4.4757,0;-9.5351,3.9771,0;-9.1809,7.9782,0;-8.1809,7.9812,0;-8.6794,7.4797,0;-13.2612,8.0331,0;-12.7637,8.9006,0;-13.4462,8.7156,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;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;-3.7449,11.4273,0;-3.2423,10.5627,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-7.206,10.417,0;-6.7035,9.5525,0;-8.0562,5.0485,0;-7.5588,5.916,0;-10.1646,8.5423,0;-10.6671,9.4068,0;-11.0258,6.9058,0;-11.5232,6.0383,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-4.1069,10.0602,0;-4.6094,10.9247,0;-6.6913,5.4185,0;-7.1887,4.5511,0;-7.568,9.05,0;-8.0706,9.9145,0;-10.6557,5.5408,0;-10.1583,6.4083,0;-11.5317,8.9043,0;-11.0291,8.0397,0;

Duplicates ChEBI46448

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46448.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46448.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46448.sdf

Formula	C₄₄H₆₆O₄
MW	659
InChIKey	DBESHHFMIFSNRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	114
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	12.6744
PSA	52.6
MR	209.812
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.50387
PM7_Total_Energy_ev	-7475.07786
PM7_Electronic_Energy_ev	-101174.58143
PM7_Dipole_Debye	1.97608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-1.544
PM7_COSMO_Area_square_ang	586.46
PM7_COSMO_Volue_cubic_ang	1000.89
PM7_Electron_Affinity_ev	1.544
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-5.2075
PM7_Electronigativity_ev	5.2075
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	3.701113177289477
OPENEYE_Name	2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)OC)OC)CC=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(OC)C(=O)C(=C(C1=O)C/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/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3
InChI_3D	1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+
AuxInfo	1/0/N:23,24,26,28,29,27,25,22,21,30,31,33,35,37,38,36,34,8,40,10,42,12,44,13,43,11,41,9,39,7,32,15,17,19,20,18,16,14,1,2,5,6,3,4,45,46,47,48/E:(1,2)/rA:114nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;;;;;;w7;d8;w9;w10;w11;w12;w13;s1;s14;s15;s15;s16;s17;s18;s19;s20;;;s2s7;s8;s9;s10;s11;s12;s13;s14s34;s17s33;s16s36;s19s35;s18s38;s20s37;d5;d6;s3s30;s4s31;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;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;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-2.629,11.4975,0;-6.0695,3.4874,0;-6.0902,10.4873,0;-8.675,5.9797,0;-9.5513,9.4771,0;-12.142,6.9695,0;-3.467,1.995,0;-1.7615,11.0001,0;-6.0725,4.4874,0;-5.2227,9.9899,0;-9.5395,5.4771,0;-8.6838,8.9797,0;-12.145,7.9695,0;-1.7328,-.0038,0;-3.4641,.995,0;-1.7586,10.0001,0;-.897,11.5027,0;-5.2079,4.9899,0;-5.2197,8.9899,0;-9.5366,4.4771,0;-8.6809,7.9797,0;-13.0125,8.4669,0;1.7313,-1.0038,0;2.3886,3.3732,0;-1.735,2.0001,0;-3.4936,10.995,0;-5.202,2.9899,0;-6.9547,9.9848,0;-7.8075,5.4822,0;-10.4159,8.9746,0;-11.2745,6.472,0;-4.3345,2.4925,0;-4.3581,10.4924,0;-6.94,4.9848,0;-7.8193,9.4822,0;-10.407,5.9746,0;-11.2804,8.472,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-2.604,2.9976,0;-2.6305,11.9975,0;-6.5018,3.2361,0;-6.0917,10.9873,0;-8.6764,6.4797,0;-9.5528,9.9771,0;-12.5743,6.7182,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-2.2586,9.9986,0;-1.2586,10.0016,0;-1.7571,9.5001,0;-.6457,11.0704,0;-1.1483,11.9349,0;-.4647,11.7539,0;-4.9567,4.5576,0;-5.4592,5.4222,0;-4.7757,5.2412,0;-5.7197,8.9884,0;-4.7197,8.9914,0;-5.2183,8.4899,0;-9.0366,4.4786,0;-10.0366,4.4757,0;-9.5351,3.9771,0;-9.1809,7.9782,0;-8.1809,7.9812,0;-8.6794,7.4797,0;-13.2612,8.0331,0;-12.7637,8.9006,0;-13.4462,8.7156,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;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;-3.7449,11.4273,0;-3.2423,10.5627,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-7.206,10.417,0;-6.7035,9.5525,0;-8.0562,5.0485,0;-7.5588,5.916,0;-10.1646,8.5423,0;-10.6671,9.4068,0;-11.0258,6.9058,0;-11.5232,6.0383,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-4.1069,10.0602,0;-4.6094,10.9247,0;-6.6913,5.4185,0;-7.1887,4.5511,0;-7.568,9.05,0;-8.0706,9.9145,0;-10.6557,5.5408,0;-10.1583,6.4083,0;-11.5317,8.9043,0;-11.0291,8.0397,0;
Duplicates	ChEBI46448
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46448.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46448.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046250-0000046499/ChEBI46448.sdf