CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01927 (2163)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey WAMKWBHYPYBEJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.811

PSA 34.14

MR 47.522

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.81509

PM7_Total_Energy_ev -1980.64873

PM7_Electronic_Energy_ev -10858.52662

PM7_Dipole_Debye 0.0047

PM7_Point_Group D2

PM7_HOMO_Energy_ev -10.163

PM7_LUMO_Energy_ev -1.578

PM7_COSMO_Area_square_ang 199.62

PM7_COSMO_Volue_cubic_ang 208.33

PM7_Electron_Affinity_ev 1.578

PM7_Ionization_Energy_ev 10.163

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -5.8705

PM7_Electronigativity_ev 5.8705

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 4.0143005532906235

OPENEYE_Name 2,3,5,6-tetramethyl-1,4-benzoquinone

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

Canonical_SMILES CC1=C(C)C(=O)C(=C(C1=O)C)C

InChI 1/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3

InChI_3D 1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,12/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;s1;s2;s3;s4;d5;d6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-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;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;

Duplicates DB01927

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01927.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01927.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01927.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	WAMKWBHYPYBEJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.811
PSA	34.14
MR	47.522
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.81509
PM7_Total_Energy_ev	-1980.64873
PM7_Electronic_Energy_ev	-10858.52662
PM7_Dipole_Debye	0.0047
PM7_Point_Group	D2
PM7_HOMO_Energy_ev	-10.163
PM7_LUMO_Energy_ev	-1.578
PM7_COSMO_Area_square_ang	199.62
PM7_COSMO_Volue_cubic_ang	208.33
PM7_Electron_Affinity_ev	1.578
PM7_Ionization_Energy_ev	10.163
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-5.8705
PM7_Electronigativity_ev	5.8705
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	4.0143005532906235
OPENEYE_Name	2,3,5,6-tetramethyl-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)C)C)C)C
Canonical_SMILES	CC1=C(C)C(=O)C(=C(C1=O)C)C
InChI	1/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3
InChI_3D	1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,12/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;s1;s2;s3;s4;d5;d6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-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;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;
Duplicates	DB01927
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01927.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01927.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01927.sdf