CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188962_t1 (103240)

Formula C₅H₄O₅

MW 144.08

InChIKey KPGXRSRHYNQIFN-QBMKRJPYNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP -0.4951

PSA 91.67

MR 29.8926

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.81978

PM7_Total_Energy_ev -2146.08784

PM7_Electronic_Energy_ev -8377.12754

PM7_Dipole_Debye 2.47337

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -1.769

PM7_LUMO_Energy_ev 7.383

PM7_COSMO_Area_square_ang 163.7

PM7_COSMO_Volue_cubic_ang 155.67

PM7_Electron_Affinity_ev -7.383

PM7_Ionization_Energy_ev 1.769

PM7_Energy_Gap_ev 9.152

PM7_Global_Hardness_ev 4.576

PM7_Global_Softness_ev 0.21853146853146854

PM7_Chemical_Potential_ev 2.807

PM7_Electronigativity_ev -2.807

PM7_Back_Donation_Energy_ev -1.144

PM7_Electrophilicity_ev 0.8609319274475524

OPENEYE_Name 2-oxopentanedioate

SMILES C(C(=O)C(=O)[O-])CC(=O)[O-]

Canonical_SMILES OC(=O)CCC(=O)C(=O)O

InChI 1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2/fC5H4O5/q-2

InChI_3D 1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)

AuxInfo 1/1/N:1,5,2,4,3,8,7,10,6,9/E:(7,8)(9,10)/F:m/E:m/rA:14nCCCCCOOOO-O-HHHH/rB:s1;s2;;s1s4;d3;d4;d2;s3;s4;s1;s1;s5;s5;/rC:;1,0,0;1.5,.866,0;-2,0,0;-1,0,0;1,1.7321,0;-2.5,.866,0;1.5,-.866,0;2.5,.866,0;-2.5,-.866,0;0,-.5,0;0,.5,0;-1,-.5,0;-1,.5,0;

Duplicates ChEBI188962_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188962_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188962_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188962_t1.sdf

Formula	C₅H₄O₅
MW	144.08
InChIKey	KPGXRSRHYNQIFN-QBMKRJPYNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	-0.4951
PSA	91.67
MR	29.8926
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.81978
PM7_Total_Energy_ev	-2146.08784
PM7_Electronic_Energy_ev	-8377.12754
PM7_Dipole_Debye	2.47337
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-1.769
PM7_LUMO_Energy_ev	7.383
PM7_COSMO_Area_square_ang	163.7
PM7_COSMO_Volue_cubic_ang	155.67
PM7_Electron_Affinity_ev	-7.383
PM7_Ionization_Energy_ev	1.769
PM7_Energy_Gap_ev	9.152
PM7_Global_Hardness_ev	4.576
PM7_Global_Softness_ev	0.21853146853146854
PM7_Chemical_Potential_ev	2.807
PM7_Electronigativity_ev	-2.807
PM7_Back_Donation_Energy_ev	-1.144
PM7_Electrophilicity_ev	0.8609319274475524
OPENEYE_Name	2-oxopentanedioate
SMILES	C(C(=O)C(=O)[O-])CC(=O)[O-]
Canonical_SMILES	OC(=O)CCC(=O)C(=O)O
InChI	1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2/fC5H4O5/q-2
InChI_3D	1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
AuxInfo	1/1/N:1,5,2,4,3,8,7,10,6,9/E:(7,8)(9,10)/F:m/E:m/rA:14nCCCCCOOOO-O-HHHH/rB:s1;s2;;s1s4;d3;d4;d2;s3;s4;s1;s1;s5;s5;/rC:;1,0,0;1.5,.866,0;-2,0,0;-1,0,0;1,1.7321,0;-2.5,.866,0;1.5,-.866,0;2.5,.866,0;-2.5,-.866,0;0,-.5,0;0,.5,0;-1,-.5,0;-1,.5,0;
Duplicates	ChEBI188962_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188962_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188962_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188962_t1.sdf