CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103247_p7 (3347)

Formula C₃H₈N₂O₂

MW 104.11

InChIKey PECYZEOJVXMISF-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -6.17

logP -1.6595

PSA 90.96

MR 24.9793

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.62818

PM7_Total_Energy_ev -1438.84824

PM7_Electronic_Energy_ev -5807.81875

PM7_Dipole_Debye 10.94669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev 0.806

PM7_COSMO_Area_square_ang 134.34

PM7_COSMO_Volue_cubic_ang 124.15

PM7_Electron_Affinity_ev -0.806

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 10.147

PM7_Global_Hardness_ev 5.0735

PM7_Global_Softness_ev 0.19710259189908347

PM7_Chemical_Potential_ev -4.2675

PM7_Electronigativity_ev 4.2675

PM7_Back_Donation_Energy_ev -1.268375

PM7_Electrophilicity_ev 1.7947724696954765

OPENEYE_Name (2~{S})-3-amino-2-azaniumyl-propanoate

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

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

InChI 1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/f/h5H

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

AuxInfo 1/1/N:2,3,1,4,5,6,7/E:(6,7)/F:m/E:m/rA:15cCCCNN+OO-HHHHHHHH/rB:;s1s2;s2;s3;d1;s1;s2;s2;s3;s4;s4;s5;s5;s5;/rC:;-1.366,-.366,0;-.5,-.866,0;-2.2321,.134,0;.366,-1.366,0;1,0,0;-.5,.866,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-2.2321,.634,0;-2.6651,-.116,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;

Duplicates CHEMBL103247_p7;CHEMBL357306_m2_s0_p7;CHEMBL420464_p7;CHEMBL596011_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103247_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103247_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103247_p7.sdf

Formula	C₃H₈N₂O₂
MW	104.11
InChIKey	PECYZEOJVXMISF-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-6.17
logP	-1.6595
PSA	90.96
MR	24.9793
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.62818
PM7_Total_Energy_ev	-1438.84824
PM7_Electronic_Energy_ev	-5807.81875
PM7_Dipole_Debye	10.94669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	0.806
PM7_COSMO_Area_square_ang	134.34
PM7_COSMO_Volue_cubic_ang	124.15
PM7_Electron_Affinity_ev	-0.806
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	10.147
PM7_Global_Hardness_ev	5.0735
PM7_Global_Softness_ev	0.19710259189908347
PM7_Chemical_Potential_ev	-4.2675
PM7_Electronigativity_ev	4.2675
PM7_Back_Donation_Energy_ev	-1.268375
PM7_Electrophilicity_ev	1.7947724696954765
OPENEYE_Name	(2~{S})-3-amino-2-azaniumyl-propanoate
SMILES	C(=O)(C(CN)[NH3+])[O-]
Canonical_SMILES	NC[C@H]([NH3+])C(=O)O
InChI	1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/f/h5H
InChI_3D	1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6,7/E:(6,7)/F:m/E:m/rA:15cCCCNN+OO-HHHHHHHH/rB:;s1s2;s2;s3;d1;s1;s2;s2;s3;s4;s4;s5;s5;s5;/rC:;-1.366,-.366,0;-.5,-.866,0;-2.2321,.134,0;.366,-1.366,0;1,0,0;-.5,.866,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-2.2321,.634,0;-2.6651,-.116,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;
Duplicates	CHEMBL103247_p7;CHEMBL357306_m2_s0_p7;CHEMBL420464_p7;CHEMBL596011_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103247_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103247_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103247_p7.sdf