CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02579 (2857)

Formula C₃H₄O₂

MW 72.06

InChIKey NIXOWILDQLNWCW-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP 0.257

PSA 37.3

MR 17.8328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.7356

PM7_Total_Energy_ev -1012.78935

PM7_Electronic_Energy_ev -3084.4213

PM7_Dipole_Debye 1.77849

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.236

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 106.06

PM7_COSMO_Volue_cubic_ang 89.65

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 11.236

PM7_Energy_Gap_ev 10.762

PM7_Global_Hardness_ev 5.381

PM7_Global_Softness_ev 0.1858390633711206

PM7_Chemical_Potential_ev -5.855

PM7_Electronigativity_ev 5.855

PM7_Back_Donation_Energy_ev -1.34525

PM7_Electrophilicity_ev 3.1853767887009847

OPENEYE_Name acrylic acid

SMILES C=CC(=O)O

Canonical_SMILES OC(=O)C=C

InChI 1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H

InChI_3D 1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

AuxInfo 1/1/N:1,2,3,4,5/E:(4,5)/F:1,2,3,5,4/rA:9nCCCOOHHHH/rB:d1;s2;d3;s3;s1;s1;s2;s5;/rC:;1,0,0;1.5,.866,0;1,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,1.299,0;

Duplicates DB02579

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02579.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02579.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02579.sdf

Formula	C₃H₄O₂
MW	72.06
InChIKey	NIXOWILDQLNWCW-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	0.257
PSA	37.3
MR	17.8328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.7356
PM7_Total_Energy_ev	-1012.78935
PM7_Electronic_Energy_ev	-3084.4213
PM7_Dipole_Debye	1.77849
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.236
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	106.06
PM7_COSMO_Volue_cubic_ang	89.65
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	11.236
PM7_Energy_Gap_ev	10.762
PM7_Global_Hardness_ev	5.381
PM7_Global_Softness_ev	0.1858390633711206
PM7_Chemical_Potential_ev	-5.855
PM7_Electronigativity_ev	5.855
PM7_Back_Donation_Energy_ev	-1.34525
PM7_Electrophilicity_ev	3.1853767887009847
OPENEYE_Name	acrylic acid
SMILES	C=CC(=O)O
Canonical_SMILES	OC(=O)C=C
InChI	1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H
InChI_3D	1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
AuxInfo	1/1/N:1,2,3,4,5/E:(4,5)/F:1,2,3,5,4/rA:9nCCCOOHHHH/rB:d1;s2;d3;s3;s1;s1;s2;s5;/rC:;1,0,0;1.5,.866,0;1,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,1.299,0;
Duplicates	DB02579
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02579.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02579.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02579.sdf