CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196119_p7 (2538872)

Formula C₁₃H₁₄ClN₂

MW 233.72

InChIKey FAAFCUORVZBCEF-HIYBPYIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 1.9986

PSA 29.5

MR 67.5664

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.27685

PM7_Total_Energy_ev -2417.80607

PM7_Electronic_Energy_ev -14845.93716

PM7_Dipole_Debye 6.19766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.968

PM7_LUMO_Energy_ev -4.524

PM7_COSMO_Area_square_ang 272.41

PM7_COSMO_Volue_cubic_ang 285.99

PM7_Electron_Affinity_ev 4.524

PM7_Ionization_Energy_ev 12.968

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -8.746

PM7_Electronigativity_ev 8.746

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 9.058801042160114

OPENEYE_Name (4-chlorophenyl)methyl-(3-pyridylmethyl)ammonium

SMILES c1cc(cnc1)C[NH2+]Cc2ccc(cc2)Cl

Canonical_SMILES Clc1ccc(cc1)C[NH2+]Cc1cccnc1

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/p+1/fC13H14ClN2/h16H/q+1

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/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,8,13,9,10,11,16,14,15/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHH/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;s15;/rC:-.8675,.4975,0;;5.194,-1.0062,0;4.3243,-2.5075,0;6.0638,-1.5101,0;5.1941,-3.0114,0;-.8675,1.5027,0;.8675,1.5027,0;4.3287,-1.5075,0;.8675,.4975,0;6.0683,-2.5152,0;3.4634,-1.0063,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;6.9336,-3.0165,0;-1.3001,.2469,0;0,-.5,0;5.194,-.5062,0;3.8906,-2.7563,0;6.4965,-1.2595,0;5.1919,-3.5114,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2128,-1.4389,0;3.714,-.5736,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;

Duplicates CHEMBL5196119_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196119_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196119_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196119_p7.sdf

Formula	C₁₃H₁₄ClN₂
MW	233.72
InChIKey	FAAFCUORVZBCEF-HIYBPYIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	1.9986
PSA	29.5
MR	67.5664
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.27685
PM7_Total_Energy_ev	-2417.80607
PM7_Electronic_Energy_ev	-14845.93716
PM7_Dipole_Debye	6.19766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.968
PM7_LUMO_Energy_ev	-4.524
PM7_COSMO_Area_square_ang	272.41
PM7_COSMO_Volue_cubic_ang	285.99
PM7_Electron_Affinity_ev	4.524
PM7_Ionization_Energy_ev	12.968
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-8.746
PM7_Electronigativity_ev	8.746
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	9.058801042160114
OPENEYE_Name	(4-chlorophenyl)methyl-(3-pyridylmethyl)ammonium
SMILES	c1cc(cnc1)C[NH2+]Cc2ccc(cc2)Cl
Canonical_SMILES	Clc1ccc(cc1)C[NH2+]Cc1cccnc1
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/p+1/fC13H14ClN2/h16H/q+1
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/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,8,13,9,10,11,16,14,15/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHH/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;s15;/rC:-.8675,.4975,0;;5.194,-1.0062,0;4.3243,-2.5075,0;6.0638,-1.5101,0;5.1941,-3.0114,0;-.8675,1.5027,0;.8675,1.5027,0;4.3287,-1.5075,0;.8675,.4975,0;6.0683,-2.5152,0;3.4634,-1.0063,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;6.9336,-3.0165,0;-1.3001,.2469,0;0,-.5,0;5.194,-.5062,0;3.8906,-2.7563,0;6.4965,-1.2595,0;5.1919,-3.5114,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2128,-1.4389,0;3.714,-.5736,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;
Duplicates	CHEMBL5196119_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196119_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196119_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196119_p7.sdf