CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02232 (2487)

Formula C₆H₆O₂

MW 110.11

InChIKey YCIMNLLNPGFGHC-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 0.41

logP 1.0978

PSA 40.46

MR 30.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.18413

PM7_Total_Energy_ev -1408.12456

PM7_Electronic_Energy_ev -5771.69519

PM7_Dipole_Debye 1.94989

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 138.64

PM7_COSMO_Volue_cubic_ang 130.13

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 2.345636239160201

OPENEYE_Name benzene-1,2-diol

SMILES c1ccc(c(c1)O)O

Canonical_SMILES Oc1ccccc1O

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

InChI_3D 1S/C6H6O2/c7-5-3-1-2-4-6(5)8/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;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates DB02232

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02232.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02232.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02232.sdf

Formula	C₆H₆O₂
MW	110.11
InChIKey	YCIMNLLNPGFGHC-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	0.41
logP	1.0978
PSA	40.46
MR	30.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.18413
PM7_Total_Energy_ev	-1408.12456
PM7_Electronic_Energy_ev	-5771.69519
PM7_Dipole_Debye	1.94989
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	138.64
PM7_COSMO_Volue_cubic_ang	130.13
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	2.345636239160201
OPENEYE_Name	benzene-1,2-diol
SMILES	c1ccc(c(c1)O)O
Canonical_SMILES	Oc1ccccc1O
InChI	1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
InChI_3D	1S/C6H6O2/c7-5-3-1-2-4-6(5)8/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;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	DB02232
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02232.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02232.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02232.sdf