CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11972 (4830)

Formula C₆H₄O₄

MW 140.1

InChIKey AYFXPGXAZMFWNH-QDQILVOLNA-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 -0.07

logP 0.0679

PSA 63.6

MR 30.9508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.98058

PM7_Total_Energy_ev -1970.94923

PM7_Electronic_Energy_ev -8062.92185

PM7_Dipole_Debye 2.19881

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.7

PM7_LUMO_Energy_ev -2.093

PM7_COSMO_Area_square_ang 156.71

PM7_COSMO_Volue_cubic_ang 148.16

PM7_Electron_Affinity_ev 2.093

PM7_Ionization_Energy_ev 10.7

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -6.3965

PM7_Electronigativity_ev 6.3965

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 4.75371351806669

OPENEYE_Name (2~{E})-2-(5-oxo-2-furylidene)acetic acid

SMILES C1=CC(=O)OC1=CC(=O)O

Canonical_SMILES OC(=O)/C=C/1C=CC(=O)O1

InChI 1/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/f/h7H

InChI_3D 1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3+

AuxInfo 1/1/N:1,2,5,3,6,4,8,10,7,9/E:(7,8)/F:1,2,5,3,6,4,10,8,7,9/rA:14nCCCCCCOOOOHHHH/rB:d1;s1;s2;w3;s5;d4;d6;s3s4;s6;s1;s2;s5;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;2.2648,1.2595,0;-1.7922,-.3871,0;.5008,1.5426,0;-2.9517,.8996,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.3618,1.7495,0;-3.3232,.5649,0;

Duplicates ChEBI11972;ChEBI18371;ChEBI38107

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11972.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11972.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11972.sdf

Formula	C₆H₄O₄
MW	140.1
InChIKey	AYFXPGXAZMFWNH-QDQILVOLNA-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	-0.07
logP	0.0679
PSA	63.6
MR	30.9508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.98058
PM7_Total_Energy_ev	-1970.94923
PM7_Electronic_Energy_ev	-8062.92185
PM7_Dipole_Debye	2.19881
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.7
PM7_LUMO_Energy_ev	-2.093
PM7_COSMO_Area_square_ang	156.71
PM7_COSMO_Volue_cubic_ang	148.16
PM7_Electron_Affinity_ev	2.093
PM7_Ionization_Energy_ev	10.7
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-6.3965
PM7_Electronigativity_ev	6.3965
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	4.75371351806669
OPENEYE_Name	(2~{E})-2-(5-oxo-2-furylidene)acetic acid
SMILES	C1=CC(=O)OC1=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/1C=CC(=O)O1
InChI	1/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/f/h7H
InChI_3D	1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3+
AuxInfo	1/1/N:1,2,5,3,6,4,8,10,7,9/E:(7,8)/F:1,2,5,3,6,4,10,8,7,9/rA:14nCCCCCCOOOOHHHH/rB:d1;s1;s2;w3;s5;d4;d6;s3s4;s6;s1;s2;s5;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;2.2648,1.2595,0;-1.7922,-.3871,0;.5008,1.5426,0;-2.9517,.8996,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.3618,1.7495,0;-3.3232,.5649,0;
Duplicates	ChEBI11972;ChEBI18371;ChEBI38107
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11972.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11972.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11972.sdf