CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112389 (13579)

Formula C₁₇H₁₃Cl₂N

MW 302.2

InChIKey AXVLSPGCQJFELF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 5.8254

PSA 12.89

MR 87.131

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.72

PM7_Total_Energy_ev -2983.49176

PM7_Electronic_Energy_ev -20888.76251

PM7_Dipole_Debye 5.05478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 304.45

PM7_COSMO_Volue_cubic_ang 341.61

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 3.170496354231584

OPENEYE_Name 8-(2,4-dichlorophenyl)-2,4-dimethyl-quinoline

SMILES c1cc2c(cc(nc2c(c1)c3ccc(cc3Cl)Cl)C)C

Canonical_SMILES Clc1ccc(c(c1)Cl)c1cccc2c1nc(C)cc2C

InChI 1/C17H13Cl2N/c1-10-8-11(2)20-17-13(10)4-3-5-15(17)14-7-6-12(18)9-16(14)19/h3-9H,1-2H3

InChI_3D 1S/C17H13Cl2N/c1-10-8-11(2)20-17-13(10)4-3-5-15(17)14-7-6-12(18)9-16(14)19/h3-9H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,5,4,6,7,11,15,13,8,10,9,14,12,19,20,18/rA:33nCCCCCCCCCCCCCCCCCNClClHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4s9;d6s8;d8s9;s5d7;s7d10;s6;s11;s15;s12d15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;/rC:;.8707,-.4993,0;0,1.0089,0;1.7427,3.0185,0;1.7428,4.0186,0;3.4805,-.0073,0;.0076,4.0236,0;1.7371,0,0;.8707,1.5185,0;.8707,2.5185,0;2.6039,-.5053,0;1.7414,1.0089,0;.8796,4.5236,0;-.0013,3.0185,0;3.4848,1.0014,0;2.5941,-2.2553,0;4.3535,1.4968,0;2.6125,1.5125,0;.884,5.5236,0;-.8688,2.5211,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.1753,2.7679,0;2.1765,4.2673,0;3.9121,-.2597,0;-.4239,4.2762,0;3.0941,-2.2581,0;2.0942,-2.2525,0;2.5914,-2.7553,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;

Duplicates CHEMBL112389

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112389.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112389.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112389.sdf

Formula	C₁₇H₁₃Cl₂N
MW	302.2
InChIKey	AXVLSPGCQJFELF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	5.8254
PSA	12.89
MR	87.131
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.72
PM7_Total_Energy_ev	-2983.49176
PM7_Electronic_Energy_ev	-20888.76251
PM7_Dipole_Debye	5.05478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	304.45
PM7_COSMO_Volue_cubic_ang	341.61
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	3.170496354231584
OPENEYE_Name	8-(2,4-dichlorophenyl)-2,4-dimethyl-quinoline
SMILES	c1cc2c(cc(nc2c(c1)c3ccc(cc3Cl)Cl)C)C
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1cccc2c1nc(C)cc2C
InChI	1/C17H13Cl2N/c1-10-8-11(2)20-17-13(10)4-3-5-15(17)14-7-6-12(18)9-16(14)19/h3-9H,1-2H3
InChI_3D	1S/C17H13Cl2N/c1-10-8-11(2)20-17-13(10)4-3-5-15(17)14-7-6-12(18)9-16(14)19/h3-9H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,5,4,6,7,11,15,13,8,10,9,14,12,19,20,18/rA:33nCCCCCCCCCCCCCCCCCNClClHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4s9;d6s8;d8s9;s5d7;s7d10;s6;s11;s15;s12d15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;/rC:;.8707,-.4993,0;0,1.0089,0;1.7427,3.0185,0;1.7428,4.0186,0;3.4805,-.0073,0;.0076,4.0236,0;1.7371,0,0;.8707,1.5185,0;.8707,2.5185,0;2.6039,-.5053,0;1.7414,1.0089,0;.8796,4.5236,0;-.0013,3.0185,0;3.4848,1.0014,0;2.5941,-2.2553,0;4.3535,1.4968,0;2.6125,1.5125,0;.884,5.5236,0;-.8688,2.5211,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.1753,2.7679,0;2.1765,4.2673,0;3.9121,-.2597,0;-.4239,4.2762,0;3.0941,-2.2581,0;2.0942,-2.2525,0;2.5914,-2.7553,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;
Duplicates	CHEMBL112389
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112389.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112389.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112389.sdf