CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28394 (8194)

Formula C₄H₄O₅

MW 132.07

InChIKey UWYVPFMHMJIBHE-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.43

logP -0.4025

PSA 94.83

MR 25.9834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.59509

PM7_Total_Energy_ev -2021.87935

PM7_Electronic_Energy_ev -7749.21662

PM7_Dipole_Debye 0.38651

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.903

PM7_LUMO_Energy_ev -1.504

PM7_COSMO_Area_square_ang 145.35

PM7_COSMO_Volue_cubic_ang 133.84

PM7_Electron_Affinity_ev 1.504

PM7_Ionization_Energy_ev 10.903

PM7_Energy_Gap_ev 9.399

PM7_Global_Hardness_ev 4.6995

PM7_Global_Softness_ev 0.21278859453133311

PM7_Chemical_Potential_ev -6.2035

PM7_Electronigativity_ev 6.2035

PM7_Back_Donation_Energy_ev -1.174875

PM7_Electrophilicity_ev 4.094415602723694

OPENEYE_Name (~{Z})-2-hydroxybut-2-enedioic acid

SMILES C(=C(C(=O)O)O)C(=O)O

Canonical_SMILES OC(=O)/C=C(/C(=O)O)O

InChI 1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-

AuxInfo 1/1/N:1,2,3,4,7,5,8,6,9/E:(6,7)(8,9)/F:1,2,3,4,7,8,5,9,6/rA:13nCCCCOOOOOHHHH/rB:w1;s1;s2;d3;d4;s2;s3;s4;s1;s7;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-1.5,-.866,0;0,1.7321,0;1,-1.7321,0;.5,0,0;-1.75,-1.299,0;-.25,2.1651,0;1.25,-2.1651,0;

Duplicates ChEBI28394

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28394.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28394.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28394.sdf

Formula	C₄H₄O₅
MW	132.07
InChIKey	UWYVPFMHMJIBHE-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.43
logP	-0.4025
PSA	94.83
MR	25.9834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.59509
PM7_Total_Energy_ev	-2021.87935
PM7_Electronic_Energy_ev	-7749.21662
PM7_Dipole_Debye	0.38651
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.903
PM7_LUMO_Energy_ev	-1.504
PM7_COSMO_Area_square_ang	145.35
PM7_COSMO_Volue_cubic_ang	133.84
PM7_Electron_Affinity_ev	1.504
PM7_Ionization_Energy_ev	10.903
PM7_Energy_Gap_ev	9.399
PM7_Global_Hardness_ev	4.6995
PM7_Global_Softness_ev	0.21278859453133311
PM7_Chemical_Potential_ev	-6.2035
PM7_Electronigativity_ev	6.2035
PM7_Back_Donation_Energy_ev	-1.174875
PM7_Electrophilicity_ev	4.094415602723694
OPENEYE_Name	(~{Z})-2-hydroxybut-2-enedioic acid
SMILES	C(=C(C(=O)O)O)C(=O)O
Canonical_SMILES	OC(=O)/C=C(/C(=O)O)O
InChI	1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-
AuxInfo	1/1/N:1,2,3,4,7,5,8,6,9/E:(6,7)(8,9)/F:1,2,3,4,7,8,5,9,6/rA:13nCCCCOOOOOHHHH/rB:w1;s1;s2;d3;d4;s2;s3;s4;s1;s7;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-1.5,-.866,0;0,1.7321,0;1,-1.7321,0;.5,0,0;-1.75,-1.299,0;-.25,2.1651,0;1.25,-2.1651,0;
Duplicates	ChEBI28394
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28394.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28394.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28394.sdf