CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196119_p0 (2538871)

Formula C₁₃H₁₃ClN₂

MW 232.71

InChIKey FAAFCUORVZBCEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.4157

PSA 24.92

MR 66.3087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.04723

PM7_Total_Energy_ev -2410.78717

PM7_Electronic_Energy_ev -14483.20338

PM7_Dipole_Debye 1.99505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 270.09

PM7_COSMO_Volue_cubic_ang 281.75

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 2.673046020988194

OPENEYE_Name 1-(4-chlorophenyl)-~{N}-(3-pyridylmethyl)methanamine

SMILES c1cc(cnc1)CNCc2ccc(cc2)Cl

Canonical_SMILES Clc1ccc(cc1)CNCc1cccnc1

InChI 1/C13H13ClN2/c14-13-5-3-11(4-6-13)8-16-10-12-2-1-7-15-9-12/h1-7,9,16H,8,10H2

InChI_3D 1S/C13H13ClN2/c14-13-5-3-11(4-6-13)8-16-10-12-2-1-7-15-9-12/h1-7,9,16H,8,10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,12,8,13,9,10,11,16,14,15/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCCCNNClHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;s9;s10;d7s8;s12s13;s11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s15;/rC:-.8675,.4975,0;;3.462,-3.0038,0;1.727,-3.0013,0;3.4605,-4.009,0;1.7255,-4.0064,0;-.8675,1.5027,0;.8675,1.5027,0;2.5952,-2.505,0;.8675,.4975,0;2.5923,-4.5154,0;2.5966,-1.505,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;2.5908,-5.5154,0;-1.3001,.2469,0;0,-.5,0;3.895,-2.7538,0;1.2947,-2.75,0;3.8939,-4.2583,0;1.2914,-4.2545,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0966,-1.5043,0;3.0966,-1.5057,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates CHEMBL5196119_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196119_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196119_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196119_p0.sdf

Formula	C₁₃H₁₃ClN₂
MW	232.71
InChIKey	FAAFCUORVZBCEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.4157
PSA	24.92
MR	66.3087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.04723
PM7_Total_Energy_ev	-2410.78717
PM7_Electronic_Energy_ev	-14483.20338
PM7_Dipole_Debye	1.99505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	270.09
PM7_COSMO_Volue_cubic_ang	281.75
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	2.673046020988194
OPENEYE_Name	1-(4-chlorophenyl)-~{N}-(3-pyridylmethyl)methanamine
SMILES	c1cc(cnc1)CNCc2ccc(cc2)Cl
Canonical_SMILES	Clc1ccc(cc1)CNCc1cccnc1
InChI	1/C13H13ClN2/c14-13-5-3-11(4-6-13)8-16-10-12-2-1-7-15-9-12/h1-7,9,16H,8,10H2
InChI_3D	1S/C13H13ClN2/c14-13-5-3-11(4-6-13)8-16-10-12-2-1-7-15-9-12/h1-7,9,16H,8,10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,12,8,13,9,10,11,16,14,15/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCCCNNClHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;s9;s10;d7s8;s12s13;s11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s15;/rC:-.8675,.4975,0;;3.462,-3.0038,0;1.727,-3.0013,0;3.4605,-4.009,0;1.7255,-4.0064,0;-.8675,1.5027,0;.8675,1.5027,0;2.5952,-2.505,0;.8675,.4975,0;2.5923,-4.5154,0;2.5966,-1.505,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;2.5908,-5.5154,0;-1.3001,.2469,0;0,-.5,0;3.895,-2.7538,0;1.2947,-2.75,0;3.8939,-4.2583,0;1.2914,-4.2545,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0966,-1.5043,0;3.0966,-1.5057,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	CHEMBL5196119_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196119_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196119_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196119_p0.sdf