CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11085 (9027)

Formula C₆H₆O₂

MW 110.11

InChIKey GHMLBKRAJCXXBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 1.0978

PSA 40.46

MR 30.488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.88814

PM7_Total_Energy_ev -1408.46001

PM7_Electronic_Energy_ev -5720.77008

PM7_Dipole_Debye 1.81339

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 138.38

PM7_COSMO_Volue_cubic_ang 129.93

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 9.129

PM7_Global_Hardness_ev 4.5645

PM7_Global_Softness_ev 0.21908204622631175

PM7_Chemical_Potential_ev -4.6595

PM7_Electronigativity_ev 4.6595

PM7_Back_Donation_Energy_ev -1.141125

PM7_Electrophilicity_ev 2.3782386077335964

OPENEYE_Name benzene-1,3-diol

SMILES c1cc(cc(c1)O)O

Canonical_SMILES Oc1cccc(c1)O

InChI 1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

InChI_3D 1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(5,6)(7,8)/rA:14nCCCCCCOOHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates DB11085

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11085.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11085.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11085.sdf

Formula	C₆H₆O₂
MW	110.11
InChIKey	GHMLBKRAJCXXBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	1.0978
PSA	40.46
MR	30.488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.88814
PM7_Total_Energy_ev	-1408.46001
PM7_Electronic_Energy_ev	-5720.77008
PM7_Dipole_Debye	1.81339
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	138.38
PM7_COSMO_Volue_cubic_ang	129.93
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	9.129
PM7_Global_Hardness_ev	4.5645
PM7_Global_Softness_ev	0.21908204622631175
PM7_Chemical_Potential_ev	-4.6595
PM7_Electronigativity_ev	4.6595
PM7_Back_Donation_Energy_ev	-1.141125
PM7_Electrophilicity_ev	2.3782386077335964
OPENEYE_Name	benzene-1,3-diol
SMILES	c1cc(cc(c1)O)O
Canonical_SMILES	Oc1cccc(c1)O
InChI	1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChI_3D	1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(5,6)(7,8)/rA:14nCCCCCCOOHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	DB11085
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11085.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11085.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11085.sdf