CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09526 (9012)

Formula C₆H₆O₂

MW 110.11

InChIKey QIGBRXMKCJKVMJ-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 -63.82057

PM7_Total_Energy_ev -1408.32769

PM7_Electronic_Energy_ev -5706.53687

PM7_Dipole_Debye 0.00224

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.264

PM7_COSMO_Area_square_ang 138.59

PM7_COSMO_Volue_cubic_ang 129.62

PM7_Electron_Affinity_ev 0.264

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 2.428081632653061

OPENEYE_Name benzene-1,4-diol

SMILES c1cc(ccc1O)O

Canonical_SMILES Oc1ccc(cc1)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:14nCCCCCCOOHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;s1;s2;s3;s4;s7;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates DB09526

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09526.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09526.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09526.sdf

Formula	C₆H₆O₂
MW	110.11
InChIKey	QIGBRXMKCJKVMJ-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	-63.82057
PM7_Total_Energy_ev	-1408.32769
PM7_Electronic_Energy_ev	-5706.53687
PM7_Dipole_Debye	0.00224
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.264
PM7_COSMO_Area_square_ang	138.59
PM7_COSMO_Volue_cubic_ang	129.62
PM7_Electron_Affinity_ev	0.264
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	2.428081632653061
OPENEYE_Name	benzene-1,4-diol
SMILES	c1cc(ccc1O)O
Canonical_SMILES	Oc1ccc(cc1)O
InChI	1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
InChI_3D	1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:14nCCCCCCOOHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;s1;s2;s3;s4;s7;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	DB09526
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09526.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09526.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09526.sdf