CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20177_t0 (7203)

Formula C₅H₇O₃

MW 115.11

InChIKey FHSUFDYFOHSYHI-MRZGQMAONA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 0.4402

PSA 54.37

MR 28.1208

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.31396

PM7_Total_Energy_ev -1596.99446

PM7_Electronic_Energy_ev -6370.32341

PM7_Dipole_Debye 7.03741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.882

PM7_LUMO_Energy_ev 4.507

PM7_COSMO_Area_square_ang 147.5

PM7_COSMO_Volue_cubic_ang 140.28

PM7_Electron_Affinity_ev -4.507

PM7_Ionization_Energy_ev 4.882

PM7_Energy_Gap_ev 9.389

PM7_Global_Hardness_ev 4.6945

PM7_Global_Softness_ev 0.2130152305889871

PM7_Chemical_Potential_ev -0.1875

PM7_Electronigativity_ev 0.1875

PM7_Back_Donation_Energy_ev -1.173625

PM7_Electrophilicity_ev 0.003744408350197039

OPENEYE_Name 3-oxopentanoate

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)/p-1/fC5H7O3/q-1

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

AuxInfo 1/1/N:3,5,4,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15nCCCCCO-OOHHHHHHH/rB:;;s1s2;s1s3;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1,-1.7321,0;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-.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;

Duplicates ChEBI20177_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20177_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20177_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20177_t0.sdf

Formula	C₅H₇O₃
MW	115.11
InChIKey	FHSUFDYFOHSYHI-MRZGQMAONA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	0.4402
PSA	54.37
MR	28.1208
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.31396
PM7_Total_Energy_ev	-1596.99446
PM7_Electronic_Energy_ev	-6370.32341
PM7_Dipole_Debye	7.03741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.882
PM7_LUMO_Energy_ev	4.507
PM7_COSMO_Area_square_ang	147.5
PM7_COSMO_Volue_cubic_ang	140.28
PM7_Electron_Affinity_ev	-4.507
PM7_Ionization_Energy_ev	4.882
PM7_Energy_Gap_ev	9.389
PM7_Global_Hardness_ev	4.6945
PM7_Global_Softness_ev	0.2130152305889871
PM7_Chemical_Potential_ev	-0.1875
PM7_Electronigativity_ev	0.1875
PM7_Back_Donation_Energy_ev	-1.173625
PM7_Electrophilicity_ev	0.003744408350197039
OPENEYE_Name	3-oxopentanoate
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)/p-1/fC5H7O3/q-1
InChI_3D	1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)
AuxInfo	1/1/N:3,5,4,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15nCCCCCO-OOHHHHHHH/rB:;;s1s2;s1s3;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1,-1.7321,0;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-.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;
Duplicates	ChEBI20177_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20177_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20177_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20177_t0.sdf