CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109271_p0 (9953)

Formula C₈H₁₁ClN₂O

MW 186.64

InChIKey DFIQWIXKWBJWHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.1613

PSA 48.14

MR 48.0604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.00715

PM7_Total_Energy_ev -2065.11756

PM7_Electronic_Energy_ev -10804.55536

PM7_Dipole_Debye 5.25481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 217.31

PM7_COSMO_Volue_cubic_ang 218.81

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 2.946014280058817

OPENEYE_Name (2~{R})-1-[(6-chloro-3-pyridyl)oxy]propan-2-amine

SMILES c1cc(ncc1OCC(C)N)Cl

Canonical_SMILES C[C@H](COc1ccc(nc1)Cl)N

InChI 1/C8H11ClN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3

InChI_3D 1S/C8H11ClN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3/t6-/m1/s1

AuxInfo 1/0/N:6,1,2,3,7,8,4,5,12,10,9,11/rA:23cCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6s7;s3d5;s8;s4s7;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7284,-3.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;0,2.0104,0;.7299,-2.0023,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2284,-3.003,0;2.2284,-3.0045,0;1.7277,-3.5038,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;.4793,-2.435,0;.4805,-1.5689,0;

Duplicates CHEMBL109271_p0;CHEMBL432643_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109271_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109271_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109271_p0.sdf

Formula	C₈H₁₁ClN₂O
MW	186.64
InChIKey	DFIQWIXKWBJWHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.1613
PSA	48.14
MR	48.0604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.00715
PM7_Total_Energy_ev	-2065.11756
PM7_Electronic_Energy_ev	-10804.55536
PM7_Dipole_Debye	5.25481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	217.31
PM7_COSMO_Volue_cubic_ang	218.81
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	2.946014280058817
OPENEYE_Name	(2~{R})-1-[(6-chloro-3-pyridyl)oxy]propan-2-amine
SMILES	c1cc(ncc1OCC(C)N)Cl
Canonical_SMILES	C[C@H](COc1ccc(nc1)Cl)N
InChI	1/C8H11ClN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3
InChI_3D	1S/C8H11ClN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3/t6-/m1/s1
AuxInfo	1/0/N:6,1,2,3,7,8,4,5,12,10,9,11/rA:23cCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6s7;s3d5;s8;s4s7;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7284,-3.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;0,2.0104,0;.7299,-2.0023,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2284,-3.003,0;2.2284,-3.0045,0;1.7277,-3.5038,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;.4793,-2.435,0;.4805,-1.5689,0;
Duplicates	CHEMBL109271_p0;CHEMBL432643_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109271_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109271_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109271_p0.sdf