CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16746 (5864)

Formula C₆H₆O₄

MW 142.11

InChIKey RDJUHLUBPADHNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP 0.509

PSA 80.92

MR 34.534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.15568

PM7_Total_Energy_ev -1998.83605

PM7_Electronic_Energy_ev -8713.98774

PM7_Dipole_Debye 3.66285

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 156.35

PM7_COSMO_Volue_cubic_ang 150.55

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 2.4228491613512877

OPENEYE_Name benzene-1,2,3,5-tetrol

SMILES c1c(cc(c(c1O)O)O)O

Canonical_SMILES Oc1cc(O)c(c(c1)O)O

InChI 1/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H

InChI_3D 1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(4,5)(8,9)/rA:16nCCCCCCOOOOHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s4;s5;s6;s1;s2;s7;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-1.25,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI16746

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16746.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16746.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16746.sdf

Formula	C₆H₆O₄
MW	142.11
InChIKey	RDJUHLUBPADHNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	0.509
PSA	80.92
MR	34.534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.15568
PM7_Total_Energy_ev	-1998.83605
PM7_Electronic_Energy_ev	-8713.98774
PM7_Dipole_Debye	3.66285
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	156.35
PM7_COSMO_Volue_cubic_ang	150.55
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	2.4228491613512877
OPENEYE_Name	benzene-1,2,3,5-tetrol
SMILES	c1c(cc(c(c1O)O)O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O)O
InChI	1/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H
InChI_3D	1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(4,5)(8,9)/rA:16nCCCCCCOOOOHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s4;s5;s6;s1;s2;s7;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-1.25,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI16746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16746.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16746.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16746.sdf