CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08845 (8482)

Formula C₅H₆O₅

MW 146.1

InChIKey KPGXRSRHYNQIFN-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.15

logP -0.4951

PSA 91.67

MR 29.8926

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.35993

PM7_Total_Energy_ev -2172.11094

PM7_Electronic_Energy_ev -8890.05776

PM7_Dipole_Debye 0.60495

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.827

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 167.18

PM7_COSMO_Volue_cubic_ang 159.04

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 10.827

PM7_Energy_Gap_ev 9.772

PM7_Global_Hardness_ev 4.886

PM7_Global_Softness_ev 0.20466639377814164

PM7_Chemical_Potential_ev -5.941

PM7_Electronigativity_ev 5.941

PM7_Back_Donation_Energy_ev -1.2215

PM7_Electrophilicity_ev 3.611899406467458

OPENEYE_Name 2-oxopentanedioic acid

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)/f/h7,9H

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:4,5,1,3,2,6,8,10,7,9/E:(7,8)(9,10)/F:4,5,1,3,2,6,10,8,9,7/rA:16nCCCCCOOOOOHHHHHH/rB:s1;;s1;s3s4;d1;d2;d3;s2;s3;s4;s4;s5;s5;s9;s10;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;0,-1.7321,0;-2.5,2.5981,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.25,-2.1651,0;-2.75,3.0311,0;

Duplicates DB08845

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08845.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08845.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08845.sdf

Formula	C₅H₆O₅
MW	146.1
InChIKey	KPGXRSRHYNQIFN-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.15
logP	-0.4951
PSA	91.67
MR	29.8926
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.35993
PM7_Total_Energy_ev	-2172.11094
PM7_Electronic_Energy_ev	-8890.05776
PM7_Dipole_Debye	0.60495
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.827
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	167.18
PM7_COSMO_Volue_cubic_ang	159.04
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	10.827
PM7_Energy_Gap_ev	9.772
PM7_Global_Hardness_ev	4.886
PM7_Global_Softness_ev	0.20466639377814164
PM7_Chemical_Potential_ev	-5.941
PM7_Electronigativity_ev	5.941
PM7_Back_Donation_Energy_ev	-1.2215
PM7_Electrophilicity_ev	3.611899406467458
OPENEYE_Name	2-oxopentanedioic acid
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)/f/h7,9H
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:4,5,1,3,2,6,8,10,7,9/E:(7,8)(9,10)/F:4,5,1,3,2,6,10,8,9,7/rA:16nCCCCCOOOOOHHHHHH/rB:s1;;s1;s3s4;d1;d2;d3;s2;s3;s4;s4;s5;s5;s9;s10;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;0,-1.7321,0;-2.5,2.5981,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.25,-2.1651,0;-2.75,3.0311,0;
Duplicates	DB08845
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08845.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08845.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08845.sdf