CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08689 (8312)

Formula C₁₄H₁₈O₄

MW 250.29

InChIKey SOECUQMRSRVZQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 1.5

logP 2.3154

PSA 52.6

MR 68.446

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.88564

PM7_Total_Energy_ev -3141.93757

PM7_Electronic_Energy_ev -21037.66151

PM7_Dipole_Debye 2.30631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev -1.675

PM7_COSMO_Area_square_ang 281.88

PM7_COSMO_Volue_cubic_ang 314.76

PM7_Electron_Affinity_ev 1.675

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -5.599

PM7_Electronigativity_ev 5.599

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 3.9944955402650355

OPENEYE_Name 2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)-1,4-benzoquinone

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

Canonical_SMILES COC1=C(OC)C(=O)C(=C(C1=O)CC=C(C)C)C

InChI 1/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3

InChI_3D 1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3

AuxInfo 1/0/N:10,11,9,12,13,7,14,8,1,2,5,6,3,4,15,16,17,18/E:(1,2)/rA:36nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;d7;s1;s8;s8;;;s2s7;d5;d6;s3s12;s4s13;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;-1.7328,-.0038,0;-4.3345,2.4925,0;-3.4641,.995,0;1.7313,-1.0038,0;2.3886,3.3732,0;-1.735,2.0001,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-2.604,2.9976,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-3.4626,.495,0;-2.9641,.9965,0;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;

Duplicates DB08689

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08689.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08689.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08689.sdf

Formula	C₁₄H₁₈O₄
MW	250.29
InChIKey	SOECUQMRSRVZQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	1.5
logP	2.3154
PSA	52.6
MR	68.446
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.88564
PM7_Total_Energy_ev	-3141.93757
PM7_Electronic_Energy_ev	-21037.66151
PM7_Dipole_Debye	2.30631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	-1.675
PM7_COSMO_Area_square_ang	281.88
PM7_COSMO_Volue_cubic_ang	314.76
PM7_Electron_Affinity_ev	1.675
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-5.599
PM7_Electronigativity_ev	5.599
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	3.9944955402650355
OPENEYE_Name	2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C)C
Canonical_SMILES	COC1=C(OC)C(=O)C(=C(C1=O)CC=C(C)C)C
InChI	1/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3
InChI_3D	1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3
AuxInfo	1/0/N:10,11,9,12,13,7,14,8,1,2,5,6,3,4,15,16,17,18/E:(1,2)/rA:36nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;d7;s1;s8;s8;;;s2s7;d5;d6;s3s12;s4s13;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;-1.7328,-.0038,0;-4.3345,2.4925,0;-3.4641,.995,0;1.7313,-1.0038,0;2.3886,3.3732,0;-1.735,2.0001,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.3856,2.3732,0;-2.604,2.9976,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-3.4626,.495,0;-2.9641,.9965,0;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;
Duplicates	DB08689
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08689.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08689.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08689.sdf