CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180952 (96710)

Formula C₆H₄O₄

MW 140.1

InChIKey ORGPJDKNYMVLFL-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 0.338

PSA 67.51

MR 31.9373

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.4962

PM7_Total_Energy_ev -1971.53141

PM7_Electronic_Energy_ev -8136.31322

PM7_Dipole_Debye 3.1005

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.499

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 154.05

PM7_COSMO_Volue_cubic_ang 147.23

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 10.499

PM7_Energy_Gap_ev 9.151

PM7_Global_Hardness_ev 4.5755

PM7_Global_Softness_ev 0.21855534914217026

PM7_Chemical_Potential_ev -5.9235

PM7_Electronigativity_ev 5.9235

PM7_Back_Donation_Energy_ev -1.143875

PM7_Electrophilicity_ev 3.834318899573817

OPENEYE_Name 6-oxopyran-3-carboxylic acid

SMILES c1cc(=O)occ1C(=O)O

Canonical_SMILES O=c1ccc(co1)C(=O)O

InChI 1/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)/f/h8H

InChI_3D 1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9/E:(8,9)/F:1,2,3,4,5,6,7,10,8,9/rA:14nCCCCCCOOOOHHHH/rB:d1;;s1d3;s2;s4;d5;d6;s3s5;s6;s1;s2;s3;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;-1.735,2.0001,0;1.7313,-1.0038,0;0,2.0104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0322,.2444,0;

Duplicates ChEBI180952

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180952.sdf

Formula	C₆H₄O₄
MW	140.1
InChIKey	ORGPJDKNYMVLFL-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	0.338
PSA	67.51
MR	31.9373
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.4962
PM7_Total_Energy_ev	-1971.53141
PM7_Electronic_Energy_ev	-8136.31322
PM7_Dipole_Debye	3.1005
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.499
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	154.05
PM7_COSMO_Volue_cubic_ang	147.23
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	10.499
PM7_Energy_Gap_ev	9.151
PM7_Global_Hardness_ev	4.5755
PM7_Global_Softness_ev	0.21855534914217026
PM7_Chemical_Potential_ev	-5.9235
PM7_Electronigativity_ev	5.9235
PM7_Back_Donation_Energy_ev	-1.143875
PM7_Electrophilicity_ev	3.834318899573817
OPENEYE_Name	6-oxopyran-3-carboxylic acid
SMILES	c1cc(=O)occ1C(=O)O
Canonical_SMILES	O=c1ccc(co1)C(=O)O
InChI	1/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)/f/h8H
InChI_3D	1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9/E:(8,9)/F:1,2,3,4,5,6,7,10,8,9/rA:14nCCCCCCOOOOHHHH/rB:d1;;s1d3;s2;s4;d5;d6;s3s5;s6;s1;s2;s3;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;-1.735,2.0001,0;1.7313,-1.0038,0;0,2.0104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0322,.2444,0;
Duplicates	ChEBI180952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180952.sdf