CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI13043_p0 (4852)

Formula C₃H₇N₂O₂

MW 103.1

InChIKey PECYZEOJVXMISF-UVHGEHKUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -6.17

logP -0.2424

PSA 89.34

MR 23.7216

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.7952

PM7_Total_Energy_ev -1428.09486

PM7_Electronic_Energy_ev -5602.63674

PM7_Dipole_Debye 3.9873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.806

PM7_LUMO_Energy_ev 6.663

PM7_COSMO_Area_square_ang 131.72

PM7_COSMO_Volue_cubic_ang 124.12

PM7_Electron_Affinity_ev -6.663

PM7_Ionization_Energy_ev 4.806

PM7_Energy_Gap_ev 11.469

PM7_Global_Hardness_ev 5.7345

PM7_Global_Softness_ev 0.1743831197140117

PM7_Chemical_Potential_ev 0.9285

PM7_Electronigativity_ev -0.9285

PM7_Back_Donation_Energy_ev -1.433625

PM7_Electrophilicity_ev 0.07516891184933298

OPENEYE_Name (2~{S})-2,3-diaminopropanoate

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

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

InChI 1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1/fC3H7N2O2/q-1

InChI_3D 1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,6,7/E:(6,7)/F:m/E:m/rA:14cCCCNNO-OHHHHHHH/rB:;s1s2;s2;s3;s1;d1;s2;s2;s3;s4;s4;s5;s5;/rC:;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;-.5,.866,0;1,0,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.25,-3.0311,0;-2,-2.5981,0;.799,-1.116,0;.366,-1.866,0;

Duplicates ChEBI13043_p0;ChEBI49983_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13043_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13043_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13043_p0.sdf

Formula	C₃H₇N₂O₂
MW	103.1
InChIKey	PECYZEOJVXMISF-UVHGEHKUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-6.17
logP	-0.2424
PSA	89.34
MR	23.7216
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.7952
PM7_Total_Energy_ev	-1428.09486
PM7_Electronic_Energy_ev	-5602.63674
PM7_Dipole_Debye	3.9873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.806
PM7_LUMO_Energy_ev	6.663
PM7_COSMO_Area_square_ang	131.72
PM7_COSMO_Volue_cubic_ang	124.12
PM7_Electron_Affinity_ev	-6.663
PM7_Ionization_Energy_ev	4.806
PM7_Energy_Gap_ev	11.469
PM7_Global_Hardness_ev	5.7345
PM7_Global_Softness_ev	0.1743831197140117
PM7_Chemical_Potential_ev	0.9285
PM7_Electronigativity_ev	-0.9285
PM7_Back_Donation_Energy_ev	-1.433625
PM7_Electrophilicity_ev	0.07516891184933298
OPENEYE_Name	(2~{S})-2,3-diaminopropanoate
SMILES	C(=O)(C(CN)N)[O-]
Canonical_SMILES	N[C@H](C(=O)O)CN
InChI	1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1/fC3H7N2O2/q-1
InChI_3D	1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6,7/E:(6,7)/F:m/E:m/rA:14cCCCNNO-OHHHHHHH/rB:;s1s2;s2;s3;s1;d1;s2;s2;s3;s4;s4;s5;s5;/rC:;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;-.5,.866,0;1,0,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.25,-3.0311,0;-2,-2.5981,0;.799,-1.116,0;.366,-1.866,0;
Duplicates	ChEBI13043_p0;ChEBI49983_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13043_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13043_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13043_p0.sdf