CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191976_m2_s0_p0 (2534330)

Formula C₅H₁₂N₂O₂

MW 132.16

InChIKey UOYNFMVJDVKLNJ-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 3

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 -3.87

logP 0.5378

PSA 89.34

MR 33.3356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.58399

PM7_Total_Energy_ev -1739.78032

PM7_Electronic_Energy_ev -8214.20437

PM7_Dipole_Debye 4.83485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev 0.505

PM7_COSMO_Area_square_ang 174.18

PM7_COSMO_Volue_cubic_ang 171.25

PM7_Electron_Affinity_ev -0.505

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 10.102

PM7_Global_Hardness_ev 5.051

PM7_Global_Softness_ev 0.19798059790140565

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -1.26275

PM7_Electrophilicity_ev 2.045745000989903

OPENEYE_Name (3~{R})-3,5-diaminopentanoic acid

SMILES C(=O)(CC(CCN)N)O

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

InChI 1/C5H12N2O2/c6-2-1-4(7)3-5(8)9/h4H,1-3,6-7H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H12N2O2/c6-2-1-4(7)3-5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1

AuxInfo 1/1/N:3,4,2,5,1,6,7,8,9/E:(8,9)/F:3,4,2,5,1,6,7,9,8/rA:21cCCCCCNNOOHHHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-3,-4.3301,0;-2.25,-4.7631,0;-1.866,-.7321,0;-2.299,-1.4821,0;-.25,1.299,0;

Duplicates CHEMBL5191976_m2_s0_p0;CHEMBL5222302_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191976_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191976_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191976_m2_s0_p0.sdf

Formula	C₅H₁₂N₂O₂
MW	132.16
InChIKey	UOYNFMVJDVKLNJ-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	3
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	-3.87
logP	0.5378
PSA	89.34
MR	33.3356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.58399
PM7_Total_Energy_ev	-1739.78032
PM7_Electronic_Energy_ev	-8214.20437
PM7_Dipole_Debye	4.83485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	0.505
PM7_COSMO_Area_square_ang	174.18
PM7_COSMO_Volue_cubic_ang	171.25
PM7_Electron_Affinity_ev	-0.505
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	10.102
PM7_Global_Hardness_ev	5.051
PM7_Global_Softness_ev	0.19798059790140565
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-1.26275
PM7_Electrophilicity_ev	2.045745000989903
OPENEYE_Name	(3~{R})-3,5-diaminopentanoic acid
SMILES	C(=O)(CC(CCN)N)O
Canonical_SMILES	NCC[C@H](CC(=O)O)N
InChI	1/C5H12N2O2/c6-2-1-4(7)3-5(8)9/h4H,1-3,6-7H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H12N2O2/c6-2-1-4(7)3-5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1
AuxInfo	1/1/N:3,4,2,5,1,6,7,8,9/E:(8,9)/F:3,4,2,5,1,6,7,9,8/rA:21cCCCCCNNOOHHHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-3,-4.3301,0;-2.25,-4.7631,0;-1.866,-.7321,0;-2.299,-1.4821,0;-.25,1.299,0;
Duplicates	CHEMBL5191976_m2_s0_p0;CHEMBL5222302_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191976_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191976_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191976_m2_s0_p0.sdf