CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112083_p7 (13217)

Formula C₉H₁₄ClN₂O

MW 201.68

InChIKey JTPFBRCNZZDURN-YFLKBEFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 0.6955

PSA 38.73

MR 54.2194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.88563

PM7_Total_Energy_ev -2221.50076

PM7_Electronic_Energy_ev -12569.79236

PM7_Dipole_Debye 21.79594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.115

PM7_LUMO_Energy_ev -4.396

PM7_COSMO_Area_square_ang 238.93

PM7_COSMO_Volue_cubic_ang 245.01

PM7_Electron_Affinity_ev 4.396

PM7_Ionization_Energy_ev 12.115

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -8.2555

PM7_Electronigativity_ev 8.2555

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 8.829288800362741

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

SMILES c1cc(ncc1OCC(C)[NH2+]C)Cl

Canonical_SMILES C[NH2+][C@H](COc1ccc(nc1)Cl)C

InChI 1/C9H13ClN2O/c1-7(11-2)6-13-8-3-4-9(10)12-5-8/h3-5,7,11H,6H2,1-2H3/p+1/fC9H14ClN2O/h11H/q+1

InChI_3D 1S/C9H13ClN2O/c1-7(11-2)6-13-8-3-4-9(10)12-5-8/h3-5,7,11H,6H2,1-2H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:6,7,1,2,3,8,9,4,5,13,11,10,12/F:m/rA:27cCCCCCCCCCNN+OClHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;s6s8;s3d5;s7s9;s4s8;s5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.965,.127,0;2.4688,2.7272,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;2.9676,1.8605,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.5317,-.1224,0;4.2144,-.3064,0;4.3984,.3764,0;2.9022,2.9766,0;2.0354,2.4779,0;2.2194,3.1606,0;2.8489,.0616,0;2.3502,.9284,0;3.8997,1.2431,0;3.4009,2.1099,0;2.5342,1.6111,0;

Duplicates CHEMBL112083_p7;CHEMBL114881_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112083_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112083_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112083_p7.sdf

Formula	C₉H₁₄ClN₂O
MW	201.68
InChIKey	JTPFBRCNZZDURN-YFLKBEFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	0.6955
PSA	38.73
MR	54.2194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.88563
PM7_Total_Energy_ev	-2221.50076
PM7_Electronic_Energy_ev	-12569.79236
PM7_Dipole_Debye	21.79594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.115
PM7_LUMO_Energy_ev	-4.396
PM7_COSMO_Area_square_ang	238.93
PM7_COSMO_Volue_cubic_ang	245.01
PM7_Electron_Affinity_ev	4.396
PM7_Ionization_Energy_ev	12.115
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-8.2555
PM7_Electronigativity_ev	8.2555
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	8.829288800362741
OPENEYE_Name	[(1~{S})-2-[(6-chloro-3-pyridyl)oxy]-1-methyl-ethyl]-methyl-ammonium
SMILES	c1cc(ncc1OCC(C)[NH2+]C)Cl
Canonical_SMILES	C[NH2+][C@H](COc1ccc(nc1)Cl)C
InChI	1/C9H13ClN2O/c1-7(11-2)6-13-8-3-4-9(10)12-5-8/h3-5,7,11H,6H2,1-2H3/p+1/fC9H14ClN2O/h11H/q+1
InChI_3D	1S/C9H13ClN2O/c1-7(11-2)6-13-8-3-4-9(10)12-5-8/h3-5,7,11H,6H2,1-2H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:6,7,1,2,3,8,9,4,5,13,11,10,12/F:m/rA:27cCCCCCCCCCNN+OClHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;s6s8;s3d5;s7s9;s4s8;s5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.965,.127,0;2.4688,2.7272,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;2.9676,1.8605,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.5317,-.1224,0;4.2144,-.3064,0;4.3984,.3764,0;2.9022,2.9766,0;2.0354,2.4779,0;2.2194,3.1606,0;2.8489,.0616,0;2.3502,.9284,0;3.8997,1.2431,0;3.4009,2.1099,0;2.5342,1.6111,0;
Duplicates	CHEMBL112083_p7;CHEMBL114881_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112083_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112083_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112083_p7.sdf