CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02079 (2338)

Formula C₂H₅NO₃

MW 91.07

InChIKey NQRKYASMKDDGHT-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP -0.3384

PSA 72.55

MR 17.2922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.07218

PM7_Total_Energy_ev -1384.11166

PM7_Electronic_Energy_ev -4602.05999

PM7_Dipole_Debye 1.32298

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.806

PM7_LUMO_Energy_ev 0.568

PM7_COSMO_Area_square_ang 119.81

PM7_COSMO_Volue_cubic_ang 101.99

PM7_Electron_Affinity_ev -0.568

PM7_Ionization_Energy_ev 10.806

PM7_Energy_Gap_ev 11.374

PM7_Global_Hardness_ev 5.687

PM7_Global_Softness_ev 0.17583963425356075

PM7_Chemical_Potential_ev -5.119

PM7_Electronigativity_ev 5.119

PM7_Back_Donation_Energy_ev -1.42175

PM7_Electrophilicity_ev 2.3038650430807106

OPENEYE_Name 2-aminooxyacetic acid

SMILES C(=O)(CON)O

Canonical_SMILES NOCC(=O)O

InChI 1/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)/f/h4H

InChI_3D 1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)

AuxInfo 1/1/N:2,1,3,4,5,6/E:(4,5)/F:2,1,3,5,4,6/rA:11nCCNOOOHHHHH/rB:s1;;d1;s1;s2s3;s2;s2;s3;s3;s5;/rC:;-.5,-.866,0;-.5,-2.5981,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;0,-2.5981,0;-.75,-3.0311,0;-.25,1.299,0;

Duplicates DB02079

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02079.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02079.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02079.sdf

Formula	C₂H₅NO₃
MW	91.07
InChIKey	NQRKYASMKDDGHT-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	-0.3384
PSA	72.55
MR	17.2922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.07218
PM7_Total_Energy_ev	-1384.11166
PM7_Electronic_Energy_ev	-4602.05999
PM7_Dipole_Debye	1.32298
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.806
PM7_LUMO_Energy_ev	0.568
PM7_COSMO_Area_square_ang	119.81
PM7_COSMO_Volue_cubic_ang	101.99
PM7_Electron_Affinity_ev	-0.568
PM7_Ionization_Energy_ev	10.806
PM7_Energy_Gap_ev	11.374
PM7_Global_Hardness_ev	5.687
PM7_Global_Softness_ev	0.17583963425356075
PM7_Chemical_Potential_ev	-5.119
PM7_Electronigativity_ev	5.119
PM7_Back_Donation_Energy_ev	-1.42175
PM7_Electrophilicity_ev	2.3038650430807106
OPENEYE_Name	2-aminooxyacetic acid
SMILES	C(=O)(CON)O
Canonical_SMILES	NOCC(=O)O
InChI	1/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)/f/h4H
InChI_3D	1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)
AuxInfo	1/1/N:2,1,3,4,5,6/E:(4,5)/F:2,1,3,5,4,6/rA:11nCCNOOOHHHHH/rB:s1;;d1;s1;s2s3;s2;s2;s3;s3;s5;/rC:;-.5,-.866,0;-.5,-2.5981,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;0,-2.5981,0;-.75,-3.0311,0;-.25,1.299,0;
Duplicates	DB02079
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02079.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02079.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02079.sdf