CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194171_m1_s0_p0 (2536750)

Formula C₆H₁₄N₂O₂

MW 146.19

InChIKey QKEWQOJCHPFEAF-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 4

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 -3.37

logP 0.9279

PSA 89.34

MR 38.1426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.36588

PM7_Total_Energy_ev -1889.5893

PM7_Electronic_Energy_ev -9623.37205

PM7_Dipole_Debye 3.42044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev 0.655

PM7_COSMO_Area_square_ang 190.62

PM7_COSMO_Volue_cubic_ang 194.29

PM7_Electron_Affinity_ev -0.655

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 10.289

PM7_Global_Hardness_ev 5.1445

PM7_Global_Softness_ev 0.1943823500826125

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.286125

PM7_Electrophilicity_ev 1.9589474438720964

OPENEYE_Name (3~{S})-3,6-diaminohexanoic acid

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

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

InChI 1/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,2,6,1,7,8,9,10/E:(9,10)/F:3,4,5,2,6,1,7,8,10,9/rA:24cCCCCCCNNOOHHHHHHHHHHHHHH/rB:s1;;s3;s3;s2s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-1,-1.7321,0;-3,-5.1962,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-3.5,-5.1962,0;-2.75,-5.6292,0;-1.866,-.7321,0;-2.299,-1.4821,0;-.25,1.299,0;

Duplicates CHEMBL5194171_m1_s0_p0;CHEMBL5222185_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194171_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194171_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194171_m1_s0_p0.sdf

Formula	C₆H₁₄N₂O₂
MW	146.19
InChIKey	QKEWQOJCHPFEAF-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	4
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	-3.37
logP	0.9279
PSA	89.34
MR	38.1426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.36588
PM7_Total_Energy_ev	-1889.5893
PM7_Electronic_Energy_ev	-9623.37205
PM7_Dipole_Debye	3.42044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	0.655
PM7_COSMO_Area_square_ang	190.62
PM7_COSMO_Volue_cubic_ang	194.29
PM7_Electron_Affinity_ev	-0.655
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	10.289
PM7_Global_Hardness_ev	5.1445
PM7_Global_Softness_ev	0.1943823500826125
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.286125
PM7_Electrophilicity_ev	1.9589474438720964
OPENEYE_Name	(3~{S})-3,6-diaminohexanoic acid
SMILES	C(=O)(CC(CCCN)N)O
Canonical_SMILES	NCCC[C@@H](CC(=O)O)N
InChI	1/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,2,6,1,7,8,9,10/E:(9,10)/F:3,4,5,2,6,1,7,8,10,9/rA:24cCCCCCCNNOOHHHHHHHHHHHHHH/rB:s1;;s3;s3;s2s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-1,-1.7321,0;-3,-5.1962,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-3.5,-5.1962,0;-2.75,-5.6292,0;-1.866,-.7321,0;-2.299,-1.4821,0;-.25,1.299,0;
Duplicates	CHEMBL5194171_m1_s0_p0;CHEMBL5222185_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194171_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194171_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194171_m1_s0_p0.sdf