CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02109 (2367)

Formula C₃H₅NO₄

MW 119.08

InChIKey URJHVPKUWOUENU-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP -0.4455

PSA 77.84

MR 22.5213

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.85883

PM7_Total_Energy_ev -1802.27385

PM7_Electronic_Energy_ev -6871.20911

PM7_Dipole_Debye 2.57155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.142

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 138.75

PM7_COSMO_Volue_cubic_ang 128.94

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 10.142

PM7_Energy_Gap_ev 9.89

PM7_Global_Hardness_ev 4.945

PM7_Global_Softness_ev 0.20222446916076844

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -1.23625

PM7_Electrophilicity_ev 2.730921031344793

OPENEYE_Name 2-[formyl(hydroxy)amino]acetic acid

SMILES C(=O)N(CC(=O)O)O

Canonical_SMILES O=CN(CC(=O)O)O

InChI 1/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)/f/h6H

InChI_3D 1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)

AuxInfo 1/1/N:3,1,2,4,5,6,7,8/E:(6,7)/F:3,1,2,4,5,7,6,8/rA:13nCCCNOOOOHHHHH/rB:;s2;s1s3;d1;d2;s2;s4;s1;s3;s3;s7;s8;/rC:;.5,-2.5981,0;0,-1.7321,0;-.5,-.866,0;1,0,0;0,-3.4641,0;1.5,-2.5981,0;-1.5,-.866,0;-.25,.433,0;-.433,-1.9821,0;.433,-1.4821,0;1.75,-3.0311,0;-1.75,-1.299,0;

Duplicates DB02109

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02109.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02109.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02109.sdf

Formula	C₃H₅NO₄
MW	119.08
InChIKey	URJHVPKUWOUENU-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	-0.4455
PSA	77.84
MR	22.5213
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.85883
PM7_Total_Energy_ev	-1802.27385
PM7_Electronic_Energy_ev	-6871.20911
PM7_Dipole_Debye	2.57155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.142
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	138.75
PM7_COSMO_Volue_cubic_ang	128.94
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	10.142
PM7_Energy_Gap_ev	9.89
PM7_Global_Hardness_ev	4.945
PM7_Global_Softness_ev	0.20222446916076844
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-1.23625
PM7_Electrophilicity_ev	2.730921031344793
OPENEYE_Name	2-[formyl(hydroxy)amino]acetic acid
SMILES	C(=O)N(CC(=O)O)O
Canonical_SMILES	O=CN(CC(=O)O)O
InChI	1/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)/f/h6H
InChI_3D	1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)
AuxInfo	1/1/N:3,1,2,4,5,6,7,8/E:(6,7)/F:3,1,2,4,5,7,6,8/rA:13nCCCNOOOOHHHHH/rB:;s2;s1s3;d1;d2;s2;s4;s1;s3;s3;s7;s8;/rC:;.5,-2.5981,0;0,-1.7321,0;-.5,-.866,0;1,0,0;0,-3.4641,0;1.5,-2.5981,0;-1.5,-.866,0;-.25,.433,0;-.433,-1.9821,0;.433,-1.4821,0;1.75,-3.0311,0;-1.75,-1.299,0;
Duplicates	DB02109
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02109.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02109.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02109.sdf