CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11955_s0_p7 (4829)

Formula C₄H₉NO₃

MW 119.12

InChIKey YQGDEPYYFWUPGO-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP -1.9361

PSA 85.17

MR 28.2407

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.54162

PM7_Total_Energy_ev -1683.52396

PM7_Electronic_Energy_ev -7190.39123

PM7_Dipole_Debye 19.70241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.127

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 147.38

PM7_COSMO_Volue_cubic_ang 138.8

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.127

PM7_Energy_Gap_ev 7.32

PM7_Global_Hardness_ev 3.66

PM7_Global_Softness_ev 0.273224043715847

PM7_Chemical_Potential_ev -4.467

PM7_Electronigativity_ev 4.467

PM7_Back_Donation_Energy_ev -0.915

PM7_Electrophilicity_ev 2.7259684426229507

OPENEYE_Name (3~{R})-4-azaniumyl-3-hydroxy-butanoate

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

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

InChI 1/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h5H

InChI_3D 1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p+1/t3-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,8,6,7/E:(7,8)/F:m/E:m/rA:17cCCCCN+O-OOHHHHHHHHH/rB:s1;;s2s3;s3;s1;d1;s4;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-1.866,-1.2321,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.866,-.7321,0;-2.25,-3.8971,0;

Duplicates ChEBI11955_s0_p7;ChEBI16080_s0_p7;ChEBI57630_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11955_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11955_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11955_s0_p7.sdf

Formula	C₄H₉NO₃
MW	119.12
InChIKey	YQGDEPYYFWUPGO-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	-1.9361
PSA	85.17
MR	28.2407
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.54162
PM7_Total_Energy_ev	-1683.52396
PM7_Electronic_Energy_ev	-7190.39123
PM7_Dipole_Debye	19.70241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.127
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	147.38
PM7_COSMO_Volue_cubic_ang	138.8
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.127
PM7_Energy_Gap_ev	7.32
PM7_Global_Hardness_ev	3.66
PM7_Global_Softness_ev	0.273224043715847
PM7_Chemical_Potential_ev	-4.467
PM7_Electronigativity_ev	4.467
PM7_Back_Donation_Energy_ev	-0.915
PM7_Electrophilicity_ev	2.7259684426229507
OPENEYE_Name	(3~{R})-4-azaniumyl-3-hydroxy-butanoate
SMILES	C(=O)(CC(C[NH3+])O)[O-]
Canonical_SMILES	O[C@@H](C[NH3+])CC(=O)O
InChI	1/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h5H
InChI_3D	1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p+1/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,8,6,7/E:(7,8)/F:m/E:m/rA:17cCCCCN+O-OOHHHHHHHHH/rB:s1;;s2s3;s3;s1;d1;s4;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-1.866,-1.2321,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.866,-.7321,0;-2.25,-3.8971,0;
Duplicates	ChEBI11955_s0_p7;ChEBI16080_s0_p7;ChEBI57630_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11955_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11955_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11955_s0_p7.sdf