CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03085 (3363)

Formula C₂H₄O₃

MW 76.05

InChIKey AEMRFAOFKBGASW-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.5

logP -0.9367

PSA 57.53

MR 14.6616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.03032

PM7_Total_Energy_ev -1185.5575

PM7_Electronic_Energy_ev -3531.20691

PM7_Dipole_Debye 3.3974

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.19

PM7_LUMO_Energy_ev 0.583

PM7_COSMO_Area_square_ang 102.72

PM7_COSMO_Volue_cubic_ang 85.1

PM7_Electron_Affinity_ev -0.583

PM7_Ionization_Energy_ev 11.19

PM7_Energy_Gap_ev 11.773

PM7_Global_Hardness_ev 5.8865

PM7_Global_Softness_ev 0.16988023443472353

PM7_Chemical_Potential_ev -5.3035

PM7_Electronigativity_ev 5.3035

PM7_Back_Donation_Energy_ev -1.471625

PM7_Electrophilicity_ev 2.389120211500892

OPENEYE_Name 2-hydroxyacetic acid

SMILES C(=O)(CO)O

Canonical_SMILES OCC(=O)O

InChI 1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/f/h4H

InChI_3D 1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)

AuxInfo 1/1/N:2,1,5,3,4/E:(4,5)/F:2,1,5,4,3/rA:9nCCOOOHHHH/rB:s1;d1;s1;s2;s2;s2;s4;s5;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-.75,-2.1651,0;

Duplicates DB03085

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03085.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03085.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03085.sdf

Formula	C₂H₄O₃
MW	76.05
InChIKey	AEMRFAOFKBGASW-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.5
logP	-0.9367
PSA	57.53
MR	14.6616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.03032
PM7_Total_Energy_ev	-1185.5575
PM7_Electronic_Energy_ev	-3531.20691
PM7_Dipole_Debye	3.3974
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.19
PM7_LUMO_Energy_ev	0.583
PM7_COSMO_Area_square_ang	102.72
PM7_COSMO_Volue_cubic_ang	85.1
PM7_Electron_Affinity_ev	-0.583
PM7_Ionization_Energy_ev	11.19
PM7_Energy_Gap_ev	11.773
PM7_Global_Hardness_ev	5.8865
PM7_Global_Softness_ev	0.16988023443472353
PM7_Chemical_Potential_ev	-5.3035
PM7_Electronigativity_ev	5.3035
PM7_Back_Donation_Energy_ev	-1.471625
PM7_Electrophilicity_ev	2.389120211500892
OPENEYE_Name	2-hydroxyacetic acid
SMILES	C(=O)(CO)O
Canonical_SMILES	OCC(=O)O
InChI	1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/f/h4H
InChI_3D	1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
AuxInfo	1/1/N:2,1,5,3,4/E:(4,5)/F:2,1,5,4,3/rA:9nCCOOOHHHH/rB:s1;d1;s1;s2;s2;s2;s4;s5;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-.75,-2.1651,0;
Duplicates	DB03085
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03085.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03085.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03085.sdf