CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184595 (99294)

Formula C₄H₆O₄

MW 118.09

InChIKey PBVZQAXFSQKDKK-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 2

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 -0.72

logP -0.3659

PSA 63.6

MR 24.3988

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.0775

PM7_Total_Energy_ev -1753.98391

PM7_Electronic_Energy_ev -6734.7076

PM7_Dipole_Debye 2.81473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.215

PM7_LUMO_Energy_ev 0.384

PM7_COSMO_Area_square_ang 145.28

PM7_COSMO_Volue_cubic_ang 132.35

PM7_Electron_Affinity_ev -0.384

PM7_Ionization_Energy_ev 11.215

PM7_Energy_Gap_ev 11.599

PM7_Global_Hardness_ev 5.7995

PM7_Global_Softness_ev 0.17242865764290025

PM7_Chemical_Potential_ev -5.4155

PM7_Electronigativity_ev 5.4155

PM7_Back_Donation_Energy_ev -1.449875

PM7_Electrophilicity_ev 2.5284628200706956

OPENEYE_Name 3-methoxy-3-oxo-propanoic acid

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

Canonical_SMILES COC(=O)CC(=O)O

InChI 1/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)/f/h5H

InChI_3D 1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)

AuxInfo 1/1/N:3,4,1,2,5,7,6,8/E:(5,6)/F:3,4,1,2,7,5,6,8/rA:14nCCCCOOOOHHHHHH/rB:;;s1s2;d1;d2;s1;s2s3;s3;s3;s3;s4;s4;s7;/rC:;-1,-1.7321,0;-2.5,-2.5981,0;-.5,-.866,0;1,0,0;-.5,-2.5981,0;-.5,.866,0;-2,-1.7321,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;

Duplicates ChEBI184595

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184595.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184595.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184595.sdf

Formula	C₄H₆O₄
MW	118.09
InChIKey	PBVZQAXFSQKDKK-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	2
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	-0.72
logP	-0.3659
PSA	63.6
MR	24.3988
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.0775
PM7_Total_Energy_ev	-1753.98391
PM7_Electronic_Energy_ev	-6734.7076
PM7_Dipole_Debye	2.81473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.215
PM7_LUMO_Energy_ev	0.384
PM7_COSMO_Area_square_ang	145.28
PM7_COSMO_Volue_cubic_ang	132.35
PM7_Electron_Affinity_ev	-0.384
PM7_Ionization_Energy_ev	11.215
PM7_Energy_Gap_ev	11.599
PM7_Global_Hardness_ev	5.7995
PM7_Global_Softness_ev	0.17242865764290025
PM7_Chemical_Potential_ev	-5.4155
PM7_Electronigativity_ev	5.4155
PM7_Back_Donation_Energy_ev	-1.449875
PM7_Electrophilicity_ev	2.5284628200706956
OPENEYE_Name	3-methoxy-3-oxo-propanoic acid
SMILES	C(=O)(CC(=O)OC)O
Canonical_SMILES	COC(=O)CC(=O)O
InChI	1/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)/f/h5H
InChI_3D	1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)
AuxInfo	1/1/N:3,4,1,2,5,7,6,8/E:(5,6)/F:3,4,1,2,7,5,6,8/rA:14nCCCCOOOOHHHHHH/rB:;;s1s2;d1;d2;s1;s2s3;s3;s3;s3;s4;s4;s7;/rC:;-1,-1.7321,0;-2.5,-2.5981,0;-.5,-.866,0;1,0,0;-.5,-2.5981,0;-.5,.866,0;-2,-1.7321,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;
Duplicates	ChEBI184595
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184595.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184595.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184595.sdf