CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02530_p0 (2804)

Formula C₄H₉NO₂

MW 103.12

InChIKey BTCSSZJGUNDROE-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 4

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 -1.03

logP 0.5102

PSA 63.32

MR 25.8212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.08571

PM7_Total_Energy_ev -1390.27175

PM7_Electronic_Energy_ev -5523.36021

PM7_Dipole_Debye 1.28481

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.891

PM7_LUMO_Energy_ev 0.647

PM7_COSMO_Area_square_ang 144.75

PM7_COSMO_Volue_cubic_ang 132.47

PM7_Electron_Affinity_ev -0.647

PM7_Ionization_Energy_ev 9.891

PM7_Energy_Gap_ev 10.538

PM7_Global_Hardness_ev 5.269

PM7_Global_Softness_ev 0.18978933383943822

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -1.31725

PM7_Electrophilicity_ev 2.0272237616245965

OPENEYE_Name 4-aminobutanoic acid

SMILES C(=O)(CCCN)O

Canonical_SMILES NCCCC(=O)O

InChI 1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/f/h6H

InChI_3D 1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

AuxInfo 1/1/N:3,2,4,1,5,6,7/E:(6,7)/F:3,2,4,1,5,7,6/rA:16nCCCCNOOHHHHHHHHH/rB:s1;s2;s3;s4;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;

Duplicates DB02530_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02530_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02530_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02530_p0.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	BTCSSZJGUNDROE-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	4
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	-1.03
logP	0.5102
PSA	63.32
MR	25.8212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.08571
PM7_Total_Energy_ev	-1390.27175
PM7_Electronic_Energy_ev	-5523.36021
PM7_Dipole_Debye	1.28481
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.891
PM7_LUMO_Energy_ev	0.647
PM7_COSMO_Area_square_ang	144.75
PM7_COSMO_Volue_cubic_ang	132.47
PM7_Electron_Affinity_ev	-0.647
PM7_Ionization_Energy_ev	9.891
PM7_Energy_Gap_ev	10.538
PM7_Global_Hardness_ev	5.269
PM7_Global_Softness_ev	0.18978933383943822
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-1.31725
PM7_Electrophilicity_ev	2.0272237616245965
OPENEYE_Name	4-aminobutanoic acid
SMILES	C(=O)(CCCN)O
Canonical_SMILES	NCCCC(=O)O
InChI	1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/f/h6H
InChI_3D	1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
AuxInfo	1/1/N:3,2,4,1,5,6,7/E:(6,7)/F:3,2,4,1,5,7,6/rA:16nCCCCNOOHHHHHHHHH/rB:s1;s2;s3;s4;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;
Duplicates	DB02530_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02530_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02530_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02530_p0.sdf