CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193968 (107305)

Formula C₆H₆O₅

MW 158.11

InChIKey RUFWIGMRKSSQJC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.58

logP 0.2146

PSA 101.15

MR 36.557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.62728

PM7_Total_Energy_ev -2293.88843

PM7_Electronic_Energy_ev -10438.13919

PM7_Dipole_Debye 5.00574

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 163.22

PM7_COSMO_Volue_cubic_ang 159.54

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -4.606

PM7_Electronigativity_ev 4.606

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 2.5154417832582405

OPENEYE_Name benzene-1,2,3,4,5-pentol

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

Canonical_SMILES Oc1cc(O)c(c(c1O)O)O

InChI 1/C6H6O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1,7-11H

InChI_3D 1S/C6H6O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1,7-11H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8)(9,10)/rA:17nCCCCCCOOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;s3;s4;s5;s6;s1;s7;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.7321,-.5038,0;2.1662,.2456,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI193968

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193968.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193968.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193968.sdf

Formula	C₆H₆O₅
MW	158.11
InChIKey	RUFWIGMRKSSQJC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.58
logP	0.2146
PSA	101.15
MR	36.557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.62728
PM7_Total_Energy_ev	-2293.88843
PM7_Electronic_Energy_ev	-10438.13919
PM7_Dipole_Debye	5.00574
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	163.22
PM7_COSMO_Volue_cubic_ang	159.54
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-4.606
PM7_Electronigativity_ev	4.606
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	2.5154417832582405
OPENEYE_Name	benzene-1,2,3,4,5-pentol
SMILES	c1c(c(c(c(c1O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c(c(c1O)O)O
InChI	1/C6H6O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1,7-11H
InChI_3D	1S/C6H6O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1,7-11H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8)(9,10)/rA:17nCCCCCCOOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;s3;s4;s5;s6;s1;s7;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.7321,-.5038,0;2.1662,.2456,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI193968
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193968.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193968.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193968.sdf