CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12519_p0 (10286)

Formula C₃H₇NO₂

MW 89.09

InChIKey FSYKKLYZXJSNPZ-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.54

logP -0.3187

PSA 49.33

MR 21.1085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.73767

PM7_Total_Energy_ev -1239.94586

PM7_Electronic_Energy_ev -4467.67972

PM7_Dipole_Debye 2.86475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev 0.637

PM7_COSMO_Area_square_ang 126.78

PM7_COSMO_Volue_cubic_ang 111.71

PM7_Electron_Affinity_ev -0.637

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 10.188

PM7_Global_Hardness_ev 5.094

PM7_Global_Softness_ev 0.19630938358853553

PM7_Chemical_Potential_ev -4.457

PM7_Electronigativity_ev 4.457

PM7_Back_Donation_Energy_ev -1.2735

PM7_Electrophilicity_ev 1.9498281311346681

OPENEYE_Name 2-(methylamino)acetic acid

SMILES C(=O)(CNC)O

Canonical_SMILES CNCC(=O)O

InChI 1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/f/h5H

InChI_3D 1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)

AuxInfo 1/1/N:2,3,1,4,5,6/E:(5,6)/F:2,3,1,4,6,5/rA:13nCCCNOOHHHHHHH/rB:;s1;s2s3;d1;s1;s2;s2;s2;s3;s3;s4;s6;/rC:;-.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-1.7321,0;-.25,1.299,0;

Duplicates DB12519_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12519_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12519_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12519_p0.sdf

Formula	C₃H₇NO₂
MW	89.09
InChIKey	FSYKKLYZXJSNPZ-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.54
logP	-0.3187
PSA	49.33
MR	21.1085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.73767
PM7_Total_Energy_ev	-1239.94586
PM7_Electronic_Energy_ev	-4467.67972
PM7_Dipole_Debye	2.86475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	0.637
PM7_COSMO_Area_square_ang	126.78
PM7_COSMO_Volue_cubic_ang	111.71
PM7_Electron_Affinity_ev	-0.637
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	10.188
PM7_Global_Hardness_ev	5.094
PM7_Global_Softness_ev	0.19630938358853553
PM7_Chemical_Potential_ev	-4.457
PM7_Electronigativity_ev	4.457
PM7_Back_Donation_Energy_ev	-1.2735
PM7_Electrophilicity_ev	1.9498281311346681
OPENEYE_Name	2-(methylamino)acetic acid
SMILES	C(=O)(CNC)O
Canonical_SMILES	CNCC(=O)O
InChI	1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/f/h5H
InChI_3D	1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
AuxInfo	1/1/N:2,3,1,4,5,6/E:(5,6)/F:2,3,1,4,6,5/rA:13nCCCNOOHHHHHHH/rB:;s1;s2s3;d1;s1;s2;s2;s2;s3;s3;s4;s6;/rC:;-.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-1.7321,0;-.25,1.299,0;
Duplicates	DB12519_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12519_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12519_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12519_p0.sdf