CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00145_p0 (52)

Formula C₂H₅NO₂

MW 75.07

InChIKey DHMQDGOQFOQNFH-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -4.04

logP -0.27

PSA 63.32

MR 16.2072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.28505

PM7_Total_Energy_ev -1090.31351

PM7_Electronic_Energy_ev -3468.33557

PM7_Dipole_Debye 1.37718

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.471

PM7_LUMO_Energy_ev 0.345

PM7_COSMO_Area_square_ang 105.64

PM7_COSMO_Volue_cubic_ang 89.76

PM7_Electron_Affinity_ev -0.345

PM7_Ionization_Energy_ev 10.471

PM7_Energy_Gap_ev 10.816

PM7_Global_Hardness_ev 5.408

PM7_Global_Softness_ev 0.1849112426035503

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -1.352

PM7_Electrophilicity_ev 2.370004530325444

OPENEYE_Name 2-aminoacetic acid

SMILES C(=O)(CN)O

Canonical_SMILES NCC(=O)O

InChI 1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h4H

InChI_3D 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

AuxInfo 1/1/N:2,1,3,4,5/E:(4,5)/F:2,1,3,5,4/rA:10nCCNOOHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;

Duplicates DB00145_p0;DB11197_m3_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00145_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00145_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00145_p0.sdf

Formula	C₂H₅NO₂
MW	75.07
InChIKey	DHMQDGOQFOQNFH-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-4.04
logP	-0.27
PSA	63.32
MR	16.2072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.28505
PM7_Total_Energy_ev	-1090.31351
PM7_Electronic_Energy_ev	-3468.33557
PM7_Dipole_Debye	1.37718
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.471
PM7_LUMO_Energy_ev	0.345
PM7_COSMO_Area_square_ang	105.64
PM7_COSMO_Volue_cubic_ang	89.76
PM7_Electron_Affinity_ev	-0.345
PM7_Ionization_Energy_ev	10.471
PM7_Energy_Gap_ev	10.816
PM7_Global_Hardness_ev	5.408
PM7_Global_Softness_ev	0.1849112426035503
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-1.352
PM7_Electrophilicity_ev	2.370004530325444
OPENEYE_Name	2-aminoacetic acid
SMILES	C(=O)(CN)O
Canonical_SMILES	NCC(=O)O
InChI	1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h4H
InChI_3D	1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
AuxInfo	1/1/N:2,1,3,4,5/E:(4,5)/F:2,1,3,5,4/rA:10nCCNOOHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;
Duplicates	DB00145_p0;DB11197_m3_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00145_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00145_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00145_p0.sdf