CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02239 (2497)

Formula C₅H₈O₃

MW 116.12

InChIKey JOOXCMJARBKPKM-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP 0.4402

PSA 54.37

MR 28.1208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.22451

PM7_Total_Energy_ev -1608.88725

PM7_Electronic_Energy_ev -6435.65211

PM7_Dipole_Debye 1.63058

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.476

PM7_LUMO_Energy_ev 0.476

PM7_COSMO_Area_square_ang 153.26

PM7_COSMO_Volue_cubic_ang 143.18

PM7_Electron_Affinity_ev -0.476

PM7_Ionization_Energy_ev 10.476

PM7_Energy_Gap_ev 10.952

PM7_Global_Hardness_ev 5.476

PM7_Global_Softness_ev 0.18261504747991233

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -1.369

PM7_Electrophilicity_ev 2.2826880934989044

OPENEYE_Name 4-oxopentanoic acid

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

Canonical_SMILES CC(=O)CCC(=O)O

InChI 1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

AuxInfo 1/1/N:3,4,5,1,2,6,7,8/E:(7,8)/F:3,4,5,1,2,6,8,7/rA:16nCCCCCOOOHHHHHHHH/rB:;s1;s1;s2s4;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1,3.4641,0;-2.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-2.75,3.0311,0;

Duplicates DB02239

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02239.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02239.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02239.sdf

Formula	C₅H₈O₃
MW	116.12
InChIKey	JOOXCMJARBKPKM-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	0.4402
PSA	54.37
MR	28.1208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.22451
PM7_Total_Energy_ev	-1608.88725
PM7_Electronic_Energy_ev	-6435.65211
PM7_Dipole_Debye	1.63058
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.476
PM7_LUMO_Energy_ev	0.476
PM7_COSMO_Area_square_ang	153.26
PM7_COSMO_Volue_cubic_ang	143.18
PM7_Electron_Affinity_ev	-0.476
PM7_Ionization_Energy_ev	10.476
PM7_Energy_Gap_ev	10.952
PM7_Global_Hardness_ev	5.476
PM7_Global_Softness_ev	0.18261504747991233
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-1.369
PM7_Electrophilicity_ev	2.2826880934989044
OPENEYE_Name	4-oxopentanoic acid
SMILES	C(=O)(C)CCC(=O)O
Canonical_SMILES	CC(=O)CCC(=O)O
InChI	1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
AuxInfo	1/1/N:3,4,5,1,2,6,7,8/E:(7,8)/F:3,4,5,1,2,6,8,7/rA:16nCCCCCOOOHHHHHHHH/rB:;s1;s1;s2s4;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1,3.4641,0;-2.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-2.75,3.0311,0;
Duplicates	DB02239
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02239.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02239.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02239.sdf