CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09081 (8732)

Formula C₁₉H₃₀O₅

MW 338.44

InChIKey JGPMMRGNQUBGND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.4623

PSA 72.83

MR 94.1168

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.71106

PM7_Total_Energy_ev -4214.39231

PM7_Electronic_Energy_ev -30916.13005

PM7_Dipole_Debye 1.68436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.902

PM7_LUMO_Energy_ev -1.78

PM7_COSMO_Area_square_ang 408.19

PM7_COSMO_Volue_cubic_ang 443.14

PM7_Electron_Affinity_ev 1.78

PM7_Ionization_Energy_ev 9.902

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -5.841

PM7_Electronigativity_ev 5.841

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 4.200600960354593

OPENEYE_Name 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone

SMILES C1(=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO)C

Canonical_SMILES OCCCCCCCCCCC1=C(C)C(=O)C(=C(C1=O)OC)OC

InChI 1/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3

InChI_3D 1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3

AuxInfo 1/0/N:7,8,9,14,15,13,16,12,17,11,18,10,19,1,2,5,6,3,4,22,20,21,23,24/rA:54nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;s1;;;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;d5;d6;s19;s3s8;s4s9;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7328,-.0038,0;1.7313,-1.0038,0;2.3886,3.3732,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;-4.3375,3.4925,0;-5.205,3.9899,0;-6.0725,4.4874,0;-6.94,4.9848,0;-7.8075,5.4822,0;-8.675,5.9797,0;-9.5425,6.4771,0;0,-1,0;0,3.0104,0;-10.41,6.9746,0;1.7328,-.0038,0;2.3856,2.3732,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;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;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.5862,3.0587,0;-4.0888,3.9262,0;-5.4537,3.5562,0;-4.9563,4.4237,0;-6.3212,4.0536,0;-5.8238,4.9211,0;-7.1887,4.5511,0;-6.6913,5.4185,0;-8.0562,5.0485,0;-7.5588,5.916,0;-8.9237,5.5459,0;-8.4262,6.4134,0;-9.7912,6.0434,0;-9.2937,6.9109,0;-10.8422,6.7233,0;

Duplicates DB09081

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09081.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09081.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09081.sdf

Formula	C₁₉H₃₀O₅
MW	338.44
InChIKey	JGPMMRGNQUBGND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.4623
PSA	72.83
MR	94.1168
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.71106
PM7_Total_Energy_ev	-4214.39231
PM7_Electronic_Energy_ev	-30916.13005
PM7_Dipole_Debye	1.68436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.902
PM7_LUMO_Energy_ev	-1.78
PM7_COSMO_Area_square_ang	408.19
PM7_COSMO_Volue_cubic_ang	443.14
PM7_Electron_Affinity_ev	1.78
PM7_Ionization_Energy_ev	9.902
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-5.841
PM7_Electronigativity_ev	5.841
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	4.200600960354593
OPENEYE_Name	2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO)C
Canonical_SMILES	OCCCCCCCCCCC1=C(C)C(=O)C(=C(C1=O)OC)OC
InChI	1/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
InChI_3D	1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
AuxInfo	1/0/N:7,8,9,14,15,13,16,12,17,11,18,10,19,1,2,5,6,3,4,22,20,21,23,24/rA:54nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;s1;;;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;d5;d6;s19;s3s8;s4s9;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7328,-.0038,0;1.7313,-1.0038,0;2.3886,3.3732,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;-4.3375,3.4925,0;-5.205,3.9899,0;-6.0725,4.4874,0;-6.94,4.9848,0;-7.8075,5.4822,0;-8.675,5.9797,0;-9.5425,6.4771,0;0,-1,0;0,3.0104,0;-10.41,6.9746,0;1.7328,-.0038,0;2.3856,2.3732,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;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;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.5862,3.0587,0;-4.0888,3.9262,0;-5.4537,3.5562,0;-4.9563,4.4237,0;-6.3212,4.0536,0;-5.8238,4.9211,0;-7.1887,4.5511,0;-6.6913,5.4185,0;-8.0562,5.0485,0;-7.5588,5.916,0;-8.9237,5.5459,0;-8.4262,6.4134,0;-9.7912,6.0434,0;-9.2937,6.9109,0;-10.8422,6.7233,0;
Duplicates	DB09081
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09081.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09081.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09081.sdf