CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32431_p0 (10295)

Formula C₃H₆NO₂

MW 88.09

InChIKey QNAYBMKLOCPYGJ-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 2

Unbranched_Chain 1

Chiral_Centers 1

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 -2.79

logP 0.1185

PSA 63.32

MR 21.0142

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.62099

PM7_Total_Energy_ev -1228.34866

PM7_Electronic_Energy_ev -4374.66114

PM7_Dipole_Debye 4.534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.381

PM7_LUMO_Energy_ev 7.107

PM7_COSMO_Area_square_ang 120.41

PM7_COSMO_Volue_cubic_ang 109.23

PM7_Electron_Affinity_ev -7.107

PM7_Ionization_Energy_ev 4.381

PM7_Energy_Gap_ev 11.488

PM7_Global_Hardness_ev 5.744

PM7_Global_Softness_ev 0.17409470752089137

PM7_Chemical_Potential_ev 1.363

PM7_Electronigativity_ev -1.363

PM7_Back_Donation_Energy_ev -1.436

PM7_Electrophilicity_ev 0.16171387534818943

OPENEYE_Name (2~{S})-2-aminopropanoate

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

Canonical_SMILES C[C@@H](C(=O)O)N

InChI 1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/fC3H6NO2/q-1

InChI_3D 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,6/E:(5,6)/F:m/E:m/rA:12cCCCNO-OHHHHHH/rB:;s1s2;s3;s1;d1;s2;s2;s2;s3;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;

Duplicates ChEBI32431_p0;ChEBI32435_p0;ChEBI32439_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32431_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32431_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32431_p0.sdf

Formula	C₃H₆NO₂
MW	88.09
InChIKey	QNAYBMKLOCPYGJ-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	2
Unbranched_Chain	1
Chiral_Centers	1
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	-2.79
logP	0.1185
PSA	63.32
MR	21.0142
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.62099
PM7_Total_Energy_ev	-1228.34866
PM7_Electronic_Energy_ev	-4374.66114
PM7_Dipole_Debye	4.534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.381
PM7_LUMO_Energy_ev	7.107
PM7_COSMO_Area_square_ang	120.41
PM7_COSMO_Volue_cubic_ang	109.23
PM7_Electron_Affinity_ev	-7.107
PM7_Ionization_Energy_ev	4.381
PM7_Energy_Gap_ev	11.488
PM7_Global_Hardness_ev	5.744
PM7_Global_Softness_ev	0.17409470752089137
PM7_Chemical_Potential_ev	1.363
PM7_Electronigativity_ev	-1.363
PM7_Back_Donation_Energy_ev	-1.436
PM7_Electrophilicity_ev	0.16171387534818943
OPENEYE_Name	(2~{S})-2-aminopropanoate
SMILES	C(=O)(C(C)N)[O-]
Canonical_SMILES	C[C@@H](C(=O)O)N
InChI	1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/fC3H6NO2/q-1
InChI_3D	1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6/E:(5,6)/F:m/E:m/rA:12cCCCNO-OHHHHHH/rB:;s1s2;s3;s1;d1;s2;s2;s2;s3;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;
Duplicates	ChEBI32431_p0;ChEBI32435_p0;ChEBI32439_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32431_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32431_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32431_p0.sdf