CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109271_p7 (9954)

Formula C₈H₁₂ClN₂O

MW 187.65

InChIKey DFIQWIXKWBJWHM-WJLAULRJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 0.7442

PSA 49.76

MR 49.3181

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.75702

PM7_Total_Energy_ev -2071.64301

PM7_Electronic_Energy_ev -11053.15789

PM7_Dipole_Debye 23.02214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.176

PM7_LUMO_Energy_ev -4.34

PM7_COSMO_Area_square_ang 219.84

PM7_COSMO_Volue_cubic_ang 221.92

PM7_Electron_Affinity_ev 4.34

PM7_Ionization_Energy_ev 12.176

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -8.258

PM7_Electronigativity_ev 8.258

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 8.702726391015824

OPENEYE_Name [(1~{R})-2-[(6-chloro-3-pyridyl)oxy]-1-methyl-ethyl]ammonium

SMILES c1cc(ncc1OCC(C)[NH3+])Cl

Canonical_SMILES Clc1ccc(cn1)OC[C@H]([NH3+])C

InChI 1/C8H11ClN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3/p+1/fC8H12ClN2O/h10H/q+1

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

AuxInfo 1/1/N:6,1,2,3,7,8,4,5,12,10,9,11/F:m/rA:24cCCCCCCCCNN+OClHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6s7;s3d5;s8;s4s7;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;3.965,.127,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.0837,1.9258,0;4.5824,1.0591,0;4.7664,1.7418,0;2.8489,.0616,0;2.3502,.9284,0;3.2169,1.4271,0;4.3984,.3764,0;3.5317,-.1224,0;4.2144,-.3064,0;

Duplicates CHEMBL109271_p7;CHEMBL432643_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109271_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109271_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109271_p7.sdf

Formula	C₈H₁₂ClN₂O
MW	187.65
InChIKey	DFIQWIXKWBJWHM-WJLAULRJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	0.7442
PSA	49.76
MR	49.3181
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.75702
PM7_Total_Energy_ev	-2071.64301
PM7_Electronic_Energy_ev	-11053.15789
PM7_Dipole_Debye	23.02214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.176
PM7_LUMO_Energy_ev	-4.34
PM7_COSMO_Area_square_ang	219.84
PM7_COSMO_Volue_cubic_ang	221.92
PM7_Electron_Affinity_ev	4.34
PM7_Ionization_Energy_ev	12.176
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-8.258
PM7_Electronigativity_ev	8.258
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	8.702726391015824
OPENEYE_Name	[(1~{R})-2-[(6-chloro-3-pyridyl)oxy]-1-methyl-ethyl]ammonium
SMILES	c1cc(ncc1OCC(C)[NH3+])Cl
Canonical_SMILES	Clc1ccc(cn1)OC[C@H]([NH3+])C
InChI	1/C8H11ClN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3/p+1/fC8H12ClN2O/h10H/q+1
InChI_3D	1S/C8H11ClN2O/c1-6(10)5-12-7-2-3-8(9)11-4-7/h2-4,6H,5,10H2,1H3/p+1/t6-/m1/s1
AuxInfo	1/1/N:6,1,2,3,7,8,4,5,12,10,9,11/F:m/rA:24cCCCCCCCCNN+OClHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6s7;s3d5;s8;s4s7;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;3.965,.127,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.0837,1.9258,0;4.5824,1.0591,0;4.7664,1.7418,0;2.8489,.0616,0;2.3502,.9284,0;3.2169,1.4271,0;4.3984,.3764,0;3.5317,-.1224,0;4.2144,-.3064,0;
Duplicates	CHEMBL109271_p7;CHEMBL432643_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109271_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109271_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109271_p7.sdf