CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15670 (5074)

Formula C₅H₆O₄

MW 130.1

InChIKey XVOUMQNXTGKGMA-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 5

Unbranched_Chain 3

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 -1.06

logP 0.1019

PSA 74.6

MR 29.2186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.09886

PM7_Total_Energy_ev -1876.68546

PM7_Electronic_Energy_ev -7299.54636

PM7_Dipole_Debye 3.02747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.133

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 160.36

PM7_COSMO_Volue_cubic_ang 148.31

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 11.133

PM7_Energy_Gap_ev 10.462

PM7_Global_Hardness_ev 5.231

PM7_Global_Softness_ev 0.19116803670426305

PM7_Chemical_Potential_ev -5.902

PM7_Electronigativity_ev 5.902

PM7_Back_Donation_Energy_ev -1.30775

PM7_Electrophilicity_ev 3.329535844006882

OPENEYE_Name (~{E})-pent-2-enedioic acid

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

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

InChI 1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

AuxInfo 1/1/N:2,1,5,3,4,6,8,7,9/E:(6,7)(8,9)/F:2,1,5,3,4,8,6,9,7/rA:15nCCCCCOOOOHHHHHH/rB:w1;s1;;s2s4;d3;d4;s3;s4;s1;s2;s5;s5;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;0,-3.4641,0;0,1.7321,0;1.5,-2.5981,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;-.25,2.1651,0;1.75,-3.0311,0;

Duplicates ChEBI15670;ChEBI24309;ChEBI50429

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15670.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15670.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15670.sdf

Formula	C₅H₆O₄
MW	130.1
InChIKey	XVOUMQNXTGKGMA-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	5
Unbranched_Chain	3
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	-1.06
logP	0.1019
PSA	74.6
MR	29.2186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.09886
PM7_Total_Energy_ev	-1876.68546
PM7_Electronic_Energy_ev	-7299.54636
PM7_Dipole_Debye	3.02747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.133
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	160.36
PM7_COSMO_Volue_cubic_ang	148.31
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	11.133
PM7_Energy_Gap_ev	10.462
PM7_Global_Hardness_ev	5.231
PM7_Global_Softness_ev	0.19116803670426305
PM7_Chemical_Potential_ev	-5.902
PM7_Electronigativity_ev	5.902
PM7_Back_Donation_Energy_ev	-1.30775
PM7_Electrophilicity_ev	3.329535844006882
OPENEYE_Name	(~{E})-pent-2-enedioic acid
SMILES	C(=CCC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)C/C=C/C(=O)O
InChI	1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+
AuxInfo	1/1/N:2,1,5,3,4,6,8,7,9/E:(6,7)(8,9)/F:2,1,5,3,4,8,6,9,7/rA:15nCCCCCOOOOHHHHHH/rB:w1;s1;;s2s4;d3;d4;s3;s4;s1;s2;s5;s5;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;0,-3.4641,0;0,1.7321,0;1.5,-2.5981,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;-.25,2.1651,0;1.75,-3.0311,0;
Duplicates	ChEBI15670;ChEBI24309;ChEBI50429
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15670.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15670.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15670.sdf