CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27401_t0 (7575)

Formula C₅H₈O₃

MW 116.12

InChIKey FHSUFDYFOHSYHI-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 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 -0.25

logP 0.4402

PSA 54.37

MR 28.1208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.7935

PM7_Total_Energy_ev -1608.73372

PM7_Electronic_Energy_ev -6545.23073

PM7_Dipole_Debye 3.11365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.484

PM7_LUMO_Energy_ev 0.3

PM7_COSMO_Area_square_ang 151.43

PM7_COSMO_Volue_cubic_ang 142.42

PM7_Electron_Affinity_ev -0.3

PM7_Ionization_Energy_ev 10.484

PM7_Energy_Gap_ev 10.784

PM7_Global_Hardness_ev 5.392

PM7_Global_Softness_ev 0.18545994065281898

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.348

PM7_Electrophilicity_ev 2.4043456973293766

OPENEYE_Name 3-oxopentanoic acid

SMILES C(=O)(CC(=O)O)CC

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

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

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

AuxInfo 1/1/N:3,5,4,1,2,6,7,8/E:(7,8)/F:3,5,4,1,2,6,8,7/rA:16nCCCCCOOOHHHHHHHH/rB:;;s1s2;s1s3;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-1,-1.7321,0;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.75,-3.0311,0;

Duplicates ChEBI27401_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27401_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27401_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27401_t0.sdf

Formula	C₅H₈O₃
MW	116.12
InChIKey	FHSUFDYFOHSYHI-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	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	-0.25
logP	0.4402
PSA	54.37
MR	28.1208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.7935
PM7_Total_Energy_ev	-1608.73372
PM7_Electronic_Energy_ev	-6545.23073
PM7_Dipole_Debye	3.11365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.484
PM7_LUMO_Energy_ev	0.3
PM7_COSMO_Area_square_ang	151.43
PM7_COSMO_Volue_cubic_ang	142.42
PM7_Electron_Affinity_ev	-0.3
PM7_Ionization_Energy_ev	10.484
PM7_Energy_Gap_ev	10.784
PM7_Global_Hardness_ev	5.392
PM7_Global_Softness_ev	0.18545994065281898
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.348
PM7_Electrophilicity_ev	2.4043456973293766
OPENEYE_Name	3-oxopentanoic acid
SMILES	C(=O)(CC(=O)O)CC
Canonical_SMILES	CCC(=O)CC(=O)O
InChI	1/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)
AuxInfo	1/1/N:3,5,4,1,2,6,7,8/E:(7,8)/F:3,5,4,1,2,6,8,7/rA:16nCCCCCOOOHHHHHHHH/rB:;;s1s2;s1s3;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-1,-1.7321,0;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.75,-3.0311,0;
Duplicates	ChEBI27401_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27401_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27401_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27401_t0.sdf