CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194171_m1_s0_p7 (2536751)

Formula C₆H₁₅N₂O₂

MW 147.2

InChIKey QKEWQOJCHPFEAF-UNUWVNTDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3

logP -1.9063

PSA 92.58

MR 40.658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.91895

PM7_Total_Energy_ev -1895.8479

PM7_Electronic_Energy_ev -10436.53472

PM7_Dipole_Debye 11.18415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.793

PM7_LUMO_Energy_ev -3.612

PM7_COSMO_Area_square_ang 176.86

PM7_COSMO_Volue_cubic_ang 187.95

PM7_Electron_Affinity_ev 3.612

PM7_Ionization_Energy_ev 12.793

PM7_Energy_Gap_ev 9.181

PM7_Global_Hardness_ev 4.5905

PM7_Global_Softness_ev 0.21784119376974187

PM7_Chemical_Potential_ev -8.2025

PM7_Electronigativity_ev 8.2025

PM7_Back_Donation_Energy_ev -1.147625

PM7_Electrophilicity_ev 7.328287359764731

OPENEYE_Name (3~{S})-3,6-bis(azaniumyl)hexanoate

SMILES C(=O)(CC(CCC[NH3+])[NH3+])[O-]

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

InChI 1/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/fC6H15N2O2/h7-8H/q+1

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

AuxInfo 1/1/N:3,4,5,2,6,1,7,8,9,10/E:(9,10)/F:m/E:m/rA:25cCCCCCCN+N+OO-HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s2s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s7;s8;/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;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.116,-1.6651,0;-1.616,-.799,0;-3.25,-5.6292,0;-2.299,-.9821,0;

Duplicates CHEMBL5194171_m1_s0_p7;CHEMBL5222185_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194171_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194171_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194171_m1_s0_p7.sdf

Formula	C₆H₁₅N₂O₂
MW	147.2
InChIKey	QKEWQOJCHPFEAF-UNUWVNTDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3
logP	-1.9063
PSA	92.58
MR	40.658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.91895
PM7_Total_Energy_ev	-1895.8479
PM7_Electronic_Energy_ev	-10436.53472
PM7_Dipole_Debye	11.18415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.793
PM7_LUMO_Energy_ev	-3.612
PM7_COSMO_Area_square_ang	176.86
PM7_COSMO_Volue_cubic_ang	187.95
PM7_Electron_Affinity_ev	3.612
PM7_Ionization_Energy_ev	12.793
PM7_Energy_Gap_ev	9.181
PM7_Global_Hardness_ev	4.5905
PM7_Global_Softness_ev	0.21784119376974187
PM7_Chemical_Potential_ev	-8.2025
PM7_Electronigativity_ev	8.2025
PM7_Back_Donation_Energy_ev	-1.147625
PM7_Electrophilicity_ev	7.328287359764731
OPENEYE_Name	(3~{S})-3,6-bis(azaniumyl)hexanoate
SMILES	C(=O)(CC(CCC[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+]CCC[C@@H](CC(=O)O)[NH3+]
InChI	1/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/fC6H15N2O2/h7-8H/q+1
InChI_3D	1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,2,6,1,7,8,9,10/E:(9,10)/F:m/E:m/rA:25cCCCCCCN+N+OO-HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s2s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s7;s8;/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;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.116,-1.6651,0;-1.616,-.799,0;-3.25,-5.6292,0;-2.299,-.9821,0;
Duplicates	CHEMBL5194171_m1_s0_p7;CHEMBL5222185_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194171_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194171_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194171_m1_s0_p7.sdf