CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46915_p0 (13730)

Formula C₃H₆NO₂

MW 88.09

InChIKey FSYKKLYZXJSNPZ-FNKCFLBPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.83

logP -0.3187

PSA 49.33

MR 21.1085

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.42008

PM7_Total_Energy_ev -1228.10485

PM7_Electronic_Energy_ev -4343.74339

PM7_Dipole_Debye 5.50868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.316

PM7_LUMO_Energy_ev 7.134

PM7_COSMO_Area_square_ang 120.98

PM7_COSMO_Volue_cubic_ang 108.44

PM7_Electron_Affinity_ev -7.134

PM7_Ionization_Energy_ev 4.316

PM7_Energy_Gap_ev 11.45

PM7_Global_Hardness_ev 5.725

PM7_Global_Softness_ev 0.17467248908296942

PM7_Chemical_Potential_ev 1.409

PM7_Electronigativity_ev -1.409

PM7_Back_Donation_Energy_ev -1.43125

PM7_Electrophilicity_ev 0.1733869868995633

OPENEYE_Name 2-(methylamino)acetate

SMILES C(=O)(CNC)[O-]

Canonical_SMILES CNCC(=O)O

InChI 1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p-1/fC3H6NO2/q-1

InChI_3D 1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)

AuxInfo 1/1/N:2,3,1,4,5,6/E:(5,6)/F:m/E:m/rA:12nCCCNO-OHHHHHH/rB:;s1;s2s3;s1;d1;s2;s2;s2;s3;s3;s4;/rC:;-.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-1.7321,0;

Duplicates ChEBI46915_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46915_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46915_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46915_p0.sdf

Formula	C₃H₆NO₂
MW	88.09
InChIKey	FSYKKLYZXJSNPZ-FNKCFLBPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.83
logP	-0.3187
PSA	49.33
MR	21.1085
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.42008
PM7_Total_Energy_ev	-1228.10485
PM7_Electronic_Energy_ev	-4343.74339
PM7_Dipole_Debye	5.50868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.316
PM7_LUMO_Energy_ev	7.134
PM7_COSMO_Area_square_ang	120.98
PM7_COSMO_Volue_cubic_ang	108.44
PM7_Electron_Affinity_ev	-7.134
PM7_Ionization_Energy_ev	4.316
PM7_Energy_Gap_ev	11.45
PM7_Global_Hardness_ev	5.725
PM7_Global_Softness_ev	0.17467248908296942
PM7_Chemical_Potential_ev	1.409
PM7_Electronigativity_ev	-1.409
PM7_Back_Donation_Energy_ev	-1.43125
PM7_Electrophilicity_ev	0.1733869868995633
OPENEYE_Name	2-(methylamino)acetate
SMILES	C(=O)(CNC)[O-]
Canonical_SMILES	CNCC(=O)O
InChI	1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p-1/fC3H6NO2/q-1
InChI_3D	1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
AuxInfo	1/1/N:2,3,1,4,5,6/E:(5,6)/F:m/E:m/rA:12nCCCNO-OHHHHHH/rB:;s1;s2s3;s1;d1;s2;s2;s2;s3;s3;s4;/rC:;-.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-1.7321,0;
Duplicates	ChEBI46915_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46915_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46915_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46915_p0.sdf