CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16120 (5405)

Formula C₅H₇O₃

MW 115.11

InChIKey VBKPPDYGFUZOAJ-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 5

Unbranched_Chain 5

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 0.15

logP 0.4402

PSA 54.37

MR 28.1208

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.79668

PM7_Total_Energy_ev -1596.32424

PM7_Electronic_Energy_ev -6134.39107

PM7_Dipole_Debye 12.76456

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.396

PM7_LUMO_Energy_ev 3.204

PM7_COSMO_Area_square_ang 151.96

PM7_COSMO_Volue_cubic_ang 141.81

PM7_Electron_Affinity_ev -3.204

PM7_Ionization_Energy_ev 4.396

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -0.596

PM7_Electronigativity_ev 0.596

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 0.046738947368421054

OPENEYE_Name 5-oxopentanoate

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)/p-1/fC5H7O3/q-1

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

AuxInfo 1/1/N:5,3,4,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15nCCCCCO-OOHHHHHHH/rB:;s1;s2;s3s4;s2;d1;d2;s1;s3;s3;s4;s4;s5;s5;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-.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;

Duplicates ChEBI16120

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16120.sdf

Formula	C₅H₇O₃
MW	115.11
InChIKey	VBKPPDYGFUZOAJ-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	5
Unbranched_Chain	5
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	0.15
logP	0.4402
PSA	54.37
MR	28.1208
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.79668
PM7_Total_Energy_ev	-1596.32424
PM7_Electronic_Energy_ev	-6134.39107
PM7_Dipole_Debye	12.76456
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.396
PM7_LUMO_Energy_ev	3.204
PM7_COSMO_Area_square_ang	151.96
PM7_COSMO_Volue_cubic_ang	141.81
PM7_Electron_Affinity_ev	-3.204
PM7_Ionization_Energy_ev	4.396
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-0.596
PM7_Electronigativity_ev	0.596
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	0.046738947368421054
OPENEYE_Name	5-oxopentanoate
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)/p-1/fC5H7O3/q-1
InChI_3D	1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)
AuxInfo	1/1/N:5,3,4,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15nCCCCCO-OOHHHHHHH/rB:;s1;s2;s3s4;s2;d1;d2;s1;s3;s3;s4;s4;s5;s5;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-.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;
Duplicates	ChEBI16120
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16120.sdf