CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04498_p7 (4805)

Formula C₄H₇NO₃

MW 117.1

InChIKey HOSWPDPVFBCLSY-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.61

logP -1.7295

PSA 82.01

MR 27.2789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.12484

PM7_Total_Energy_ev -1656.94514

PM7_Electronic_Energy_ev -6695.56952

PM7_Dipole_Debye 9.80006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.79

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 142.58

PM7_COSMO_Volue_cubic_ang 135.28

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 9.79

PM7_Energy_Gap_ev 9.814

PM7_Global_Hardness_ev 4.907

PM7_Global_Softness_ev 0.2037905033625433

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -1.22675

PM7_Electrophilicity_ev 2.4295586916649685

OPENEYE_Name (2~{R})-2-azaniumyl-4-oxo-butanoate

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

Canonical_SMILES O=CC[C@H](C(=O)O)[NH3+]

InChI 1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/f/h5H

InChI_3D 1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p+1/t3-/m1/s1

AuxInfo 1/1/N:3,1,4,2,5,6,7,8/E:(7,8)/F:m/E:m/rA:15cCCCCN+OOO-HHHHHHH/rB:;s1;s2s3;s4;d1;d2;s2;s1;s3;s3;s4;s5;s5;s5;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;-2.7321,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;

Duplicates DB04498_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04498_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04498_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04498_p7.sdf

Formula	C₄H₇NO₃
MW	117.1
InChIKey	HOSWPDPVFBCLSY-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.61
logP	-1.7295
PSA	82.01
MR	27.2789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.12484
PM7_Total_Energy_ev	-1656.94514
PM7_Electronic_Energy_ev	-6695.56952
PM7_Dipole_Debye	9.80006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.79
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	142.58
PM7_COSMO_Volue_cubic_ang	135.28
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	9.79
PM7_Energy_Gap_ev	9.814
PM7_Global_Hardness_ev	4.907
PM7_Global_Softness_ev	0.2037905033625433
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-1.22675
PM7_Electrophilicity_ev	2.4295586916649685
OPENEYE_Name	(2~{R})-2-azaniumyl-4-oxo-butanoate
SMILES	C(=O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=CC[C@H](C(=O)O)[NH3+]
InChI	1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/f/h5H
InChI_3D	1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p+1/t3-/m1/s1
AuxInfo	1/1/N:3,1,4,2,5,6,7,8/E:(7,8)/F:m/E:m/rA:15cCCCCN+OOO-HHHHHHH/rB:;s1;s2s3;s4;d1;d2;s2;s1;s3;s3;s4;s5;s5;s5;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;-2.7321,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;
Duplicates	DB04498_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04498_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04498_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04498_p7.sdf