CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02530_p7 (2805)

Formula C₄H₉NO₂

MW 103.12

InChIKey BTCSSZJGUNDROE-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP -0.9069

PSA 64.94

MR 27.0789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.82558

PM7_Total_Energy_ev -1387.61445

PM7_Electronic_Energy_ev -5535.61492

PM7_Dipole_Debye 23.54796

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.46

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 144.03

PM7_COSMO_Volue_cubic_ang 131.24

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 7.46

PM7_Energy_Gap_ev 6.288

PM7_Global_Hardness_ev 3.144

PM7_Global_Softness_ev 0.31806615776081426

PM7_Chemical_Potential_ev -4.316

PM7_Electronigativity_ev 4.316

PM7_Back_Donation_Energy_ev -0.786

PM7_Electrophilicity_ev 2.962445292620865

OPENEYE_Name 4-azaniumylbutanoate

SMILES C(=O)(CCC[NH3+])[O-]

Canonical_SMILES [NH3+]CCCC(=O)O

InChI 1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/f/h5H

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

AuxInfo 1/1/N:3,2,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:16nCCCCN+OO-HHHHHHHHH/rB:s1;s2;s3;s4;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates DB02530_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02530_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02530_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02530_p7.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	BTCSSZJGUNDROE-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	-0.9069
PSA	64.94
MR	27.0789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.82558
PM7_Total_Energy_ev	-1387.61445
PM7_Electronic_Energy_ev	-5535.61492
PM7_Dipole_Debye	23.54796
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.46
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	144.03
PM7_COSMO_Volue_cubic_ang	131.24
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	7.46
PM7_Energy_Gap_ev	6.288
PM7_Global_Hardness_ev	3.144
PM7_Global_Softness_ev	0.31806615776081426
PM7_Chemical_Potential_ev	-4.316
PM7_Electronigativity_ev	4.316
PM7_Back_Donation_Energy_ev	-0.786
PM7_Electrophilicity_ev	2.962445292620865
OPENEYE_Name	4-azaniumylbutanoate
SMILES	C(=O)(CCC[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCC(=O)O
InChI	1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/p+1
AuxInfo	1/1/N:3,2,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:16nCCCCN+OO-HHHHHHHHH/rB:s1;s2;s3;s4;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	DB02530_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02530_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02530_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02530_p7.sdf