CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11917 (9642)

Formula C₂₉H₄₄O₃

MW 440.66

InChIKey LNOVHERIIMJMDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 7.5217

PSA 54.37

MR 138.633

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.94714

PM7_Total_Energy_ev -5042.23563

PM7_Electronic_Energy_ev -53313.32393

PM7_Dipole_Debye 1.4024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -1.481

PM7_COSMO_Area_square_ang 452.48

PM7_COSMO_Volue_cubic_ang 636.1

PM7_Electron_Affinity_ev 1.481

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.174

PM7_Global_Hardness_ev 3.587

PM7_Global_Softness_ev 0.2787844995818233

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -0.89675

PM7_Electrophilicity_ev 3.5802375243936435

OPENEYE_Name 2-[(3~{R},6~{E},10~{E})-3-hydroxy-3,7,11,15-tetramethyl-hexadeca-6,10,14-trienyl]-3,5,6-trimethyl-1,4-benzoquinone

SMILES C1(=C(C(=O)C(=C(C1=O)C)CCC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C

Canonical_SMILES C/C(=CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C)/CC/C=C(CCC=C(C)C)/C

InChI 1/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3

InChI_3D 1S/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1

AuxInfo 1/0/N:16,17,18,19,13,14,15,20,22,23,24,7,25,8,26,9,21,28,27,10,11,12,1,2,3,4,5,6,29,30,31,32/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;;d7;w8;w9;s1;s2;s3;s10;s10;s11;s12;;s4;s7;s8;s9;s11s22;s12s23;s21;s24;s20s27s28;d5;d6;s29;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;7.1848,9.3142,0;8.1746,5.8472,0;6.0725,4.4874,0;7.6874,10.1788,0;8.6771,6.7117,0;6.937,3.9848,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;7.1899,11.0463,0;8.6873,10.1758,0;9.6771,6.7088,0;6.9341,2.9848,0;2.9725,3.8625,0;1.735,2.0001,0;7.6822,8.4467,0;8.672,4.9797,0;5.205,3.9899,0;8.1797,7.5792,0;7.8045,4.4822,0;2.6025,2.4976,0;4.3375,3.4925,0;3.47,2.995,0;0,-1,0;0,3.0104,0;3.9674,2.1275,0;6.6848,9.3157,0;7.6746,5.8487,0;6.074,4.9874,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;6.7562,10.7975,0;7.6237,11.295,0;6.9412,11.48,0;8.6888,10.6758,0;8.6859,9.6758,0;9.1873,10.1743,0;9.6786,7.2088,0;9.6757,6.2088,0;10.1771,6.7073,0;6.4341,2.9863,0;7.4341,2.9833,0;6.9326,2.4848,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;1.9837,1.5664,0;1.4863,2.4339,0;7.2485,8.198,0;8.116,8.6954,0;9.1058,5.2284,0;8.9207,4.5459,0;4.9563,4.4237,0;5.4537,3.5562,0;8.6134,7.828,0;7.7459,7.3305,0;8.0532,4.0485,0;7.5558,4.916,0;2.8512,2.0638,0;2.3538,2.9313,0;4.0888,3.9262,0;4.5862,3.0587,0;3.7162,1.6953,0;

Duplicates DB11917

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11917.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11917.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11917.sdf

Formula	C₂₉H₄₄O₃
MW	440.66
InChIKey	LNOVHERIIMJMDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	7.5217
PSA	54.37
MR	138.633
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.94714
PM7_Total_Energy_ev	-5042.23563
PM7_Electronic_Energy_ev	-53313.32393
PM7_Dipole_Debye	1.4024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-1.481
PM7_COSMO_Area_square_ang	452.48
PM7_COSMO_Volue_cubic_ang	636.1
PM7_Electron_Affinity_ev	1.481
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.174
PM7_Global_Hardness_ev	3.587
PM7_Global_Softness_ev	0.2787844995818233
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-0.89675
PM7_Electrophilicity_ev	3.5802375243936435
OPENEYE_Name	2-[(3~{R},6~{E},10~{E})-3-hydroxy-3,7,11,15-tetramethyl-hexadeca-6,10,14-trienyl]-3,5,6-trimethyl-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)C)CCC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C
Canonical_SMILES	C/C(=CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C)/CC/C=C(CCC=C(C)C)/C
InChI	1/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3
InChI_3D	1S/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1
AuxInfo	1/0/N:16,17,18,19,13,14,15,20,22,23,24,7,25,8,26,9,21,28,27,10,11,12,1,2,3,4,5,6,29,30,31,32/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;;d7;w8;w9;s1;s2;s3;s10;s10;s11;s12;;s4;s7;s8;s9;s11s22;s12s23;s21;s24;s20s27s28;d5;d6;s29;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;7.1848,9.3142,0;8.1746,5.8472,0;6.0725,4.4874,0;7.6874,10.1788,0;8.6771,6.7117,0;6.937,3.9848,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;7.1899,11.0463,0;8.6873,10.1758,0;9.6771,6.7088,0;6.9341,2.9848,0;2.9725,3.8625,0;1.735,2.0001,0;7.6822,8.4467,0;8.672,4.9797,0;5.205,3.9899,0;8.1797,7.5792,0;7.8045,4.4822,0;2.6025,2.4976,0;4.3375,3.4925,0;3.47,2.995,0;0,-1,0;0,3.0104,0;3.9674,2.1275,0;6.6848,9.3157,0;7.6746,5.8487,0;6.074,4.9874,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;6.7562,10.7975,0;7.6237,11.295,0;6.9412,11.48,0;8.6888,10.6758,0;8.6859,9.6758,0;9.1873,10.1743,0;9.6786,7.2088,0;9.6757,6.2088,0;10.1771,6.7073,0;6.4341,2.9863,0;7.4341,2.9833,0;6.9326,2.4848,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;1.9837,1.5664,0;1.4863,2.4339,0;7.2485,8.198,0;8.116,8.6954,0;9.1058,5.2284,0;8.9207,4.5459,0;4.9563,4.4237,0;5.4537,3.5562,0;8.6134,7.828,0;7.7459,7.3305,0;8.0532,4.0485,0;7.5558,4.916,0;2.8512,2.0638,0;2.3538,2.9313,0;4.0888,3.9262,0;4.5862,3.0587,0;3.7162,1.6953,0;
Duplicates	DB11917
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11917.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11917.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11917.sdf