CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30566_p0 (8893)

Formula C₄H₈NO₂

MW 102.11

InChIKey BTCSSZJGUNDROE-GYENHZKCNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 0.5102

PSA 63.32

MR 25.8212

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.73971

PM7_Total_Energy_ev -1378.1885

PM7_Electronic_Energy_ev -5316.37139

PM7_Dipole_Debye 8.69337

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.427

PM7_LUMO_Energy_ev 6.541

PM7_COSMO_Area_square_ang 142.29

PM7_COSMO_Volue_cubic_ang 130.13

PM7_Electron_Affinity_ev -6.541

PM7_Ionization_Energy_ev 4.427

PM7_Energy_Gap_ev 10.968

PM7_Global_Hardness_ev 5.484

PM7_Global_Softness_ev 0.18234865061998543

PM7_Chemical_Potential_ev 1.057

PM7_Electronigativity_ev -1.057

PM7_Back_Donation_Energy_ev -1.371

PM7_Electrophilicity_ev 0.10186442377826405

OPENEYE_Name 4-aminobutanoate

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)/p-1/fC4H8NO2/q-1

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:m/E:m/rA:15nCCCCNO-OHHHHHHHH/rB:s1;s2;s3;s4;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.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;

Duplicates ChEBI30566_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30566_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30566_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30566_p0.sdf

Formula	C₄H₈NO₂
MW	102.11
InChIKey	BTCSSZJGUNDROE-GYENHZKCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	0.5102
PSA	63.32
MR	25.8212
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.73971
PM7_Total_Energy_ev	-1378.1885
PM7_Electronic_Energy_ev	-5316.37139
PM7_Dipole_Debye	8.69337
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.427
PM7_LUMO_Energy_ev	6.541
PM7_COSMO_Area_square_ang	142.29
PM7_COSMO_Volue_cubic_ang	130.13
PM7_Electron_Affinity_ev	-6.541
PM7_Ionization_Energy_ev	4.427
PM7_Energy_Gap_ev	10.968
PM7_Global_Hardness_ev	5.484
PM7_Global_Softness_ev	0.18234865061998543
PM7_Chemical_Potential_ev	1.057
PM7_Electronigativity_ev	-1.057
PM7_Back_Donation_Energy_ev	-1.371
PM7_Electrophilicity_ev	0.10186442377826405
OPENEYE_Name	4-aminobutanoate
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)/p-1/fC4H8NO2/q-1
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:m/E:m/rA:15nCCCCNO-OHHHHHHHH/rB:s1;s2;s3;s4;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.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;
Duplicates	ChEBI30566_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30566_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30566_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30566_p0.sdf