CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16164 (5436)

Formula C₆H₆O₃

MW 126.11

InChIKey WQGWDDDVZFFDIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 0.8034

PSA 60.69

MR 32.511

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.3509

PM7_Total_Energy_ev -1703.39367

PM7_Electronic_Energy_ev -7231.66233

PM7_Dipole_Debye 3.33719

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.144

PM7_COSMO_Area_square_ang 146.86

PM7_COSMO_Volue_cubic_ang 139.79

PM7_Electron_Affinity_ev 0.144

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.801

PM7_Global_Hardness_ev 4.4005

PM7_Global_Softness_ev 0.22724690376093626

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -1.100125

PM7_Electrophilicity_ev 2.3466060958981934

OPENEYE_Name benzene-1,2,3-triol

SMILES c1cc(c(c(c1)O)O)O

Canonical_SMILES Oc1c(O)cccc1O

InChI 1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

InChI_3D 1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(7,8)/rA:15nCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI16164

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16164.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16164.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16164.sdf

Formula	C₆H₆O₃
MW	126.11
InChIKey	WQGWDDDVZFFDIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	0.8034
PSA	60.69
MR	32.511
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.3509
PM7_Total_Energy_ev	-1703.39367
PM7_Electronic_Energy_ev	-7231.66233
PM7_Dipole_Debye	3.33719
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.144
PM7_COSMO_Area_square_ang	146.86
PM7_COSMO_Volue_cubic_ang	139.79
PM7_Electron_Affinity_ev	0.144
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.801
PM7_Global_Hardness_ev	4.4005
PM7_Global_Softness_ev	0.22724690376093626
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-1.100125
PM7_Electrophilicity_ev	2.3466060958981934
OPENEYE_Name	benzene-1,2,3-triol
SMILES	c1cc(c(c(c1)O)O)O
Canonical_SMILES	Oc1c(O)cccc1O
InChI	1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
InChI_3D	1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(7,8)/rA:15nCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI16164
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16164.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16164.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16164.sdf