CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03107_p0 (3389)

Formula C₃H₇NO₂

MW 89.09

InChIKey UCMIRNVEIXFBKS-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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.61

logP 0.1201

PSA 63.32

MR 21.0142

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.2222

PM7_Total_Energy_ev -1240.22976

PM7_Electronic_Energy_ev -4457.16466

PM7_Dipole_Debye 1.67098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.923

PM7_LUMO_Energy_ev 0.654

PM7_COSMO_Area_square_ang 125.38

PM7_COSMO_Volue_cubic_ang 110.99

PM7_Electron_Affinity_ev -0.654

PM7_Ionization_Energy_ev 9.923

PM7_Energy_Gap_ev 10.577

PM7_Global_Hardness_ev 5.2885

PM7_Global_Softness_ev 0.18908953389429894

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -1.322125

PM7_Electrophilicity_ev 2.030688309539567

OPENEYE_Name 3-aminopropanoic acid

SMILES C(=O)(CCN)O

Canonical_SMILES NCCC(=O)O

InChI 1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h5H

InChI_3D 1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(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;s2;s3;d1;s1;s2;s2;s3;s3;s4;s4;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-3.0311,0;-2,-2.5981,0;-.25,1.299,0;

Duplicates DB03107_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03107_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03107_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03107_p0.sdf

Formula	C₃H₇NO₂
MW	89.09
InChIKey	UCMIRNVEIXFBKS-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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.61
logP	0.1201
PSA	63.32
MR	21.0142
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.2222
PM7_Total_Energy_ev	-1240.22976
PM7_Electronic_Energy_ev	-4457.16466
PM7_Dipole_Debye	1.67098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.923
PM7_LUMO_Energy_ev	0.654
PM7_COSMO_Area_square_ang	125.38
PM7_COSMO_Volue_cubic_ang	110.99
PM7_Electron_Affinity_ev	-0.654
PM7_Ionization_Energy_ev	9.923
PM7_Energy_Gap_ev	10.577
PM7_Global_Hardness_ev	5.2885
PM7_Global_Softness_ev	0.18908953389429894
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-1.322125
PM7_Electrophilicity_ev	2.030688309539567
OPENEYE_Name	3-aminopropanoic acid
SMILES	C(=O)(CCN)O
Canonical_SMILES	NCCC(=O)O
InChI	1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h5H
InChI_3D	1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(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;s2;s3;d1;s1;s2;s2;s3;s3;s4;s4;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-3.0311,0;-2,-2.5981,0;-.25,1.299,0;
Duplicates	DB03107_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03107_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03107_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03107_p0.sdf