CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30781 (8937)

Formula C₄H₂O₄

MW 114.06

InChIKey YTIVTFGABIZHHX-AOTPWWKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP -0.841

PSA 74.6

MR 23.0476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.67771

PM7_Total_Energy_ev -1698.06351

PM7_Electronic_Energy_ev -5599.49045

PM7_Dipole_Debye 1.65346

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.825

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 139.59

PM7_COSMO_Volue_cubic_ang 119.94

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 11.825

PM7_Energy_Gap_ev 10.723

PM7_Global_Hardness_ev 5.3615

PM7_Global_Softness_ev 0.18651496782616805

PM7_Chemical_Potential_ev -6.4635

PM7_Electronigativity_ev 6.4635

PM7_Back_Donation_Energy_ev -1.340375

PM7_Electrophilicity_ev 3.896002261493985

OPENEYE_Name but-2-ynedioic acid

SMILES C(#CC(=O)O)C(=O)O

Canonical_SMILES OC(=O)C#CC(=O)O

InChI 1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:1,2,3,4,7,5,8,6/E:(1,2)(3,4)(5,7)(6,8)/rA:10nCCCCOOOOHH/rB:t1;s1;s2;d3;d4;s3;s4;s7;s8;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,.866,0;2.5,-.866,0;-1.5,-.866,0;2.5,.866,0;-2,-.866,0;3,.866,0;

Duplicates ChEBI30781

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30781.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30781.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30781.sdf

Formula	C₄H₂O₄
MW	114.06
InChIKey	YTIVTFGABIZHHX-AOTPWWKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	-0.841
PSA	74.6
MR	23.0476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.67771
PM7_Total_Energy_ev	-1698.06351
PM7_Electronic_Energy_ev	-5599.49045
PM7_Dipole_Debye	1.65346
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.825
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	139.59
PM7_COSMO_Volue_cubic_ang	119.94
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	11.825
PM7_Energy_Gap_ev	10.723
PM7_Global_Hardness_ev	5.3615
PM7_Global_Softness_ev	0.18651496782616805
PM7_Chemical_Potential_ev	-6.4635
PM7_Electronigativity_ev	6.4635
PM7_Back_Donation_Energy_ev	-1.340375
PM7_Electrophilicity_ev	3.896002261493985
OPENEYE_Name	but-2-ynedioic acid
SMILES	C(#CC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)C#CC(=O)O
InChI	1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:1,2,3,4,7,5,8,6/E:(1,2)(3,4)(5,7)(6,8)/rA:10nCCCCOOOOHH/rB:t1;s1;s2;d3;d4;s3;s4;s7;s8;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,.866,0;2.5,-.866,0;-1.5,-.866,0;2.5,.866,0;-2,-.866,0;3,.866,0;
Duplicates	ChEBI30781
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30781.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30781.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30781.sdf