CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179105 (95152)

Formula C₆H₆O₄

MW 142.11

InChIKey SSSNQLHKSUJJTE-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 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP 0.3594

PSA 70.67

MR 33.99

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.83352

PM7_Total_Energy_ev -1998.11248

PM7_Electronic_Energy_ev -8766.0694

PM7_Dipole_Debye 2.44004

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 158.25

PM7_COSMO_Volue_cubic_ang 153.42

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 3.064575879159783

OPENEYE_Name 3,5-dihydroxy-2-methyl-pyran-4-one

SMILES c1c(c(=O)c(c(o1)C)O)O

Canonical_SMILES Cc1occ(c(=O)c1O)O

InChI 1/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3

InChI_3D 1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3

AuxInfo 1/0/N:6,1,4,2,3,5,9,10,7,8/rA:16nCCCCCCOOOOHHHHHH/rB:d1;;d3;s2s3;s4;d5;s1s4;s2;s3;s1;s6;s6;s6;s9;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;0,-1,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.7321,-.5038,0;2.1662,.2456,0;

Duplicates ChEBI179105

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179105.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179105.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179105.sdf

Formula	C₆H₆O₄
MW	142.11
InChIKey	SSSNQLHKSUJJTE-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	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	0.3594
PSA	70.67
MR	33.99
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.83352
PM7_Total_Energy_ev	-1998.11248
PM7_Electronic_Energy_ev	-8766.0694
PM7_Dipole_Debye	2.44004
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	158.25
PM7_COSMO_Volue_cubic_ang	153.42
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	3.064575879159783
OPENEYE_Name	3,5-dihydroxy-2-methyl-pyran-4-one
SMILES	c1c(c(=O)c(c(o1)C)O)O
Canonical_SMILES	Cc1occ(c(=O)c1O)O
InChI	1/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3
InChI_3D	1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3
AuxInfo	1/0/N:6,1,4,2,3,5,9,10,7,8/rA:16nCCCCCCOOOOHHHHHH/rB:d1;;d3;s2s3;s4;d5;s1s4;s2;s3;s1;s6;s6;s6;s9;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;0,-1,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.7321,-.5038,0;2.1662,.2456,0;
Duplicates	ChEBI179105
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179105.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179105.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179105.sdf