CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30916 (8997)

Formula C₅H₅O₅

MW 145.09

InChIKey KPGXRSRHYNQIFN-QQGHASIXNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP -0.4951

PSA 91.67

MR 29.8926

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.91658

PM7_Total_Energy_ev -2160.54463

PM7_Electronic_Energy_ev -8645.51541

PM7_Dipole_Debye 13.23408

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.788

PM7_LUMO_Energy_ev 3.21

PM7_COSMO_Area_square_ang 165.08

PM7_COSMO_Volue_cubic_ang 157.32

PM7_Electron_Affinity_ev -3.21

PM7_Ionization_Energy_ev 4.788

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -0.789

PM7_Electronigativity_ev 0.789

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 0.07783458364591148

OPENEYE_Name 5-hydroxy-2,5-dioxo-pentanoate

SMILES C(=O)(C(=O)[O-])CCC(=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-1/fC5H5O5/h7H/q-1

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:4,5,1,3,2,7,9,10,6,8/E:(7,8)(9,10)/F:4,5,1,3,2,7,10,9,6,8/E:(9,10)/rA:15nCCCCCO-OOOOHHHHH/rB:s1;;s1;s3s4;s2;d1;d2;d3;s3;s4;s4;s5;s5;s10;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;-2.5,2.5981,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-2.75,3.0311,0;

Duplicates ChEBI30916

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30916.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30916.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30916.sdf

Formula	C₅H₅O₅
MW	145.09
InChIKey	KPGXRSRHYNQIFN-QQGHASIXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	-0.4951
PSA	91.67
MR	29.8926
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.91658
PM7_Total_Energy_ev	-2160.54463
PM7_Electronic_Energy_ev	-8645.51541
PM7_Dipole_Debye	13.23408
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.788
PM7_LUMO_Energy_ev	3.21
PM7_COSMO_Area_square_ang	165.08
PM7_COSMO_Volue_cubic_ang	157.32
PM7_Electron_Affinity_ev	-3.21
PM7_Ionization_Energy_ev	4.788
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-0.789
PM7_Electronigativity_ev	0.789
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	0.07783458364591148
OPENEYE_Name	5-hydroxy-2,5-dioxo-pentanoate
SMILES	C(=O)(C(=O)[O-])CCC(=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-1/fC5H5O5/h7H/q-1
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:4,5,1,3,2,7,9,10,6,8/E:(7,8)(9,10)/F:4,5,1,3,2,7,10,9,6,8/E:(9,10)/rA:15nCCCCCO-OOOOHHHHH/rB:s1;;s1;s3s4;s2;d1;d2;d3;s3;s4;s4;s5;s5;s10;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;-2.5,2.5981,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-2.75,3.0311,0;
Duplicates	ChEBI30916
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30916.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30916.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30916.sdf