CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193957 (107295)

Formula C₅H₈O₄

MW 132.12

InChIKey HGINADPHJQTSKN-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 0.0242

PSA 63.6

MR 29.2058

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.54674

PM7_Total_Energy_ev -1904.05069

PM7_Electronic_Energy_ev -7951.36714

PM7_Dipole_Debye 3.07946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.175

PM7_LUMO_Energy_ev 0.423

PM7_COSMO_Area_square_ang 165.79

PM7_COSMO_Volue_cubic_ang 153.05

PM7_Electron_Affinity_ev -0.423

PM7_Ionization_Energy_ev 11.175

PM7_Energy_Gap_ev 11.598

PM7_Global_Hardness_ev 5.799

PM7_Global_Softness_ev 0.1724435247456458

PM7_Chemical_Potential_ev -5.376

PM7_Electronigativity_ev 5.376

PM7_Back_Donation_Energy_ev -1.44975

PM7_Electrophilicity_ev 2.491927573719607

OPENEYE_Name 3-ethoxy-3-oxo-propanoic acid

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

Canonical_SMILES CCOC(=O)CC(=O)O

InChI 1/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)

AuxInfo 1/1/N:3,5,4,1,2,6,8,7,9/E:(6,7)/F:3,5,4,1,2,8,6,7,9/rA:17nCCCCCOOOOHHHHHHHH/rB:;;s1s2;s3;d1;d2;s1;s2s5;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-1,-1.7321,0;-3,-3.4641,0;-.5,-.866,0;-2.5,-2.5981,0;1,0,0;-.5,-2.5981,0;-.5,.866,0;-2,-1.7321,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-.25,1.299,0;

Duplicates ChEBI193957

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193957.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193957.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193957.sdf

Formula	C₅H₈O₄
MW	132.12
InChIKey	HGINADPHJQTSKN-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	0.0242
PSA	63.6
MR	29.2058
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.54674
PM7_Total_Energy_ev	-1904.05069
PM7_Electronic_Energy_ev	-7951.36714
PM7_Dipole_Debye	3.07946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.175
PM7_LUMO_Energy_ev	0.423
PM7_COSMO_Area_square_ang	165.79
PM7_COSMO_Volue_cubic_ang	153.05
PM7_Electron_Affinity_ev	-0.423
PM7_Ionization_Energy_ev	11.175
PM7_Energy_Gap_ev	11.598
PM7_Global_Hardness_ev	5.799
PM7_Global_Softness_ev	0.1724435247456458
PM7_Chemical_Potential_ev	-5.376
PM7_Electronigativity_ev	5.376
PM7_Back_Donation_Energy_ev	-1.44975
PM7_Electrophilicity_ev	2.491927573719607
OPENEYE_Name	3-ethoxy-3-oxo-propanoic acid
SMILES	C(=O)(CC(=O)OCC)O
Canonical_SMILES	CCOC(=O)CC(=O)O
InChI	1/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)
AuxInfo	1/1/N:3,5,4,1,2,6,8,7,9/E:(6,7)/F:3,5,4,1,2,8,6,7,9/rA:17nCCCCCOOOOHHHHHHHH/rB:;;s1s2;s3;d1;d2;s1;s2s5;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-1,-1.7321,0;-3,-3.4641,0;-.5,-.866,0;-2.5,-2.5981,0;1,0,0;-.5,-2.5981,0;-.5,.866,0;-2,-1.7321,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-.25,1.299,0;
Duplicates	ChEBI193957
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193957.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193957.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193957.sdf