CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39153 (12657)

Formula C₅H₈O₃

MW 116.12

InChIKey VBKPPDYGFUZOAJ-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 5

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 -0.56

logP 0.4402

PSA 54.37

MR 28.1208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.80869

PM7_Total_Energy_ev -1608.43597

PM7_Electronic_Energy_ev -6361.64969

PM7_Dipole_Debye 4.48318

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.359

PM7_LUMO_Energy_ev 0.412

PM7_COSMO_Area_square_ang 153.88

PM7_COSMO_Volue_cubic_ang 143.7

PM7_Electron_Affinity_ev -0.412

PM7_Ionization_Energy_ev 10.359

PM7_Energy_Gap_ev 10.771

PM7_Global_Hardness_ev 5.3855

PM7_Global_Softness_ev 0.18568378052177142

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.346375

PM7_Electrophilicity_ev 2.296509353820444

OPENEYE_Name 5-oxopentanoic acid

SMILES C(=O)CCCC(=O)O

Canonical_SMILES O=CCCCC(=O)O

InChI 1/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)

AuxInfo 1/1/N:5,3,4,1,2,6,7,8/E:(7,8)/F:5,3,4,1,2,6,8,7/rA:16nCCCCCOOOHHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s2;s1;s3;s3;s4;s4;s5;s5;s8;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.75,-4.7631,0;

Duplicates ChEBI39153

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39153.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39153.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39153.sdf

Formula	C₅H₈O₃
MW	116.12
InChIKey	VBKPPDYGFUZOAJ-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	5
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	-0.56
logP	0.4402
PSA	54.37
MR	28.1208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.80869
PM7_Total_Energy_ev	-1608.43597
PM7_Electronic_Energy_ev	-6361.64969
PM7_Dipole_Debye	4.48318
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.359
PM7_LUMO_Energy_ev	0.412
PM7_COSMO_Area_square_ang	153.88
PM7_COSMO_Volue_cubic_ang	143.7
PM7_Electron_Affinity_ev	-0.412
PM7_Ionization_Energy_ev	10.359
PM7_Energy_Gap_ev	10.771
PM7_Global_Hardness_ev	5.3855
PM7_Global_Softness_ev	0.18568378052177142
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.346375
PM7_Electrophilicity_ev	2.296509353820444
OPENEYE_Name	5-oxopentanoic acid
SMILES	C(=O)CCCC(=O)O
Canonical_SMILES	O=CCCCC(=O)O
InChI	1/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)
AuxInfo	1/1/N:5,3,4,1,2,6,7,8/E:(7,8)/F:5,3,4,1,2,6,8,7/rA:16nCCCCCOOOHHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s2;s1;s3;s3;s4;s4;s5;s5;s8;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.75,-4.7631,0;
Duplicates	ChEBI39153
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39153.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39153.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39153.sdf