CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103247_p0 (3346)

Formula C₃H₈N₂O₂

MW 104.11

InChIKey PECYZEOJVXMISF-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -6.88

logP -0.2424

PSA 89.34

MR 23.7216

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.59438

PM7_Total_Energy_ev -1439.62417

PM7_Electronic_Energy_ev -5785.86065

PM7_Dipole_Debye 3.05082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.018

PM7_LUMO_Energy_ev 0.424

PM7_COSMO_Area_square_ang 136.01

PM7_COSMO_Volue_cubic_ang 127.35

PM7_Electron_Affinity_ev -0.424

PM7_Ionization_Energy_ev 10.018

PM7_Energy_Gap_ev 10.442

PM7_Global_Hardness_ev 5.221

PM7_Global_Softness_ev 0.1915341888527102

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -1.30525

PM7_Electrophilicity_ev 2.2037166251675924

OPENEYE_Name (2~{S})-2,3-diaminopropanoic acid

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)/f/h6H

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:2,3,1,4,5,7,6/rA:15cCCCNNOOHHHHHHHH/rB:;s1s2;s2;s3;d1;s1;s2;s2;s3;s4;s4;s5;s5;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,.866,0;-.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;-.25,1.299,0;

Duplicates CHEMBL103247_p0;CHEMBL357306_m2_s0_p0;CHEMBL420464_p0;CHEMBL596011_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103247_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103247_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103247_p0.sdf

Formula	C₃H₈N₂O₂
MW	104.11
InChIKey	PECYZEOJVXMISF-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-6.88
logP	-0.2424
PSA	89.34
MR	23.7216
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.59438
PM7_Total_Energy_ev	-1439.62417
PM7_Electronic_Energy_ev	-5785.86065
PM7_Dipole_Debye	3.05082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.018
PM7_LUMO_Energy_ev	0.424
PM7_COSMO_Area_square_ang	136.01
PM7_COSMO_Volue_cubic_ang	127.35
PM7_Electron_Affinity_ev	-0.424
PM7_Ionization_Energy_ev	10.018
PM7_Energy_Gap_ev	10.442
PM7_Global_Hardness_ev	5.221
PM7_Global_Softness_ev	0.1915341888527102
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-1.30525
PM7_Electrophilicity_ev	2.2037166251675924
OPENEYE_Name	(2~{S})-2,3-diaminopropanoic acid
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)/f/h6H
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:2,3,1,4,5,7,6/rA:15cCCCNNOOHHHHHHHH/rB:;s1s2;s2;s3;d1;s1;s2;s2;s3;s4;s4;s5;s5;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,.866,0;-.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;-.25,1.299,0;
Duplicates	CHEMBL103247_p0;CHEMBL357306_m2_s0_p0;CHEMBL420464_p0;CHEMBL596011_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103247_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103247_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103247_p0.sdf