CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109355 (10040)

Formula C₁₉H₁₆ClN₃O₂

MW 353.81

InChIKey OSNTXNDDUYHOPC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.90208

PSA 67.17

MR 98.9617

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.70576

PM7_Total_Energy_ev -3963.81057

PM7_Electronic_Energy_ev -30576.73205

PM7_Dipole_Debye 5.6449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -1.625

PM7_COSMO_Area_square_ang 352.86

PM7_COSMO_Volue_cubic_ang 414.04

PM7_Electron_Affinity_ev 1.625

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -5.2535

PM7_Electronigativity_ev 5.2535

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 3.8031228124569383

OPENEYE_Name 4-(3-chloro-4-methyl-anilino)-6,7-dimethoxy-quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)C)OC)OC

Canonical_SMILES N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)C)cc(c(c2)OC)OC

InChI 1/C19H16ClN3O2/c1-11-4-5-13(6-15(11)20)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-14(16)19/h4-8,10H,1-3H3,(H,22,23)/f/h23H

InChI_3D 1S/C19H16ClN3O2/c1-11-4-5-13(6-15(11)20)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-14(16)19/h4-8,10H,1-3H3,(H,22,23)

AuxInfo 1/1/N:17,18,19,2,3,6,4,5,1,7,10,8,12,9,16,11,14,15,13,25,20,21,22,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;s2;d5s9;s3d6;d8s9;s4;s5d14;s6d10;s10;;;t1;d7s11;s12s13;s14s18;s15s19;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.3437,-.5122,0;5.1924,-2.7673,0;4.3269,-2.2662,0;.8707,-.4993,0;.8707,1.5185,0;3.4532,-3.7653,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;5.1882,-3.7724,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;4.3186,-4.2766,0;6.0536,-4.2735,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3145,-5.2766,0;5.626,-2.5184,0;4.329,-1.7662,0;.8712,-.9993,0;.8707,2.0185,0;3.0184,-4.0122,0;3.9191,1.2491,0;5.8031,-4.7062,0;6.3042,-3.8407,0;6.4864,-4.524,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1597,-2.5029,0;

Duplicates CHEMBL109355

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109355.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109355.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109355.sdf

Formula	C₁₉H₁₆ClN₃O₂
MW	353.81
InChIKey	OSNTXNDDUYHOPC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.90208
PSA	67.17
MR	98.9617
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.70576
PM7_Total_Energy_ev	-3963.81057
PM7_Electronic_Energy_ev	-30576.73205
PM7_Dipole_Debye	5.6449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-1.625
PM7_COSMO_Area_square_ang	352.86
PM7_COSMO_Volue_cubic_ang	414.04
PM7_Electron_Affinity_ev	1.625
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-5.2535
PM7_Electronigativity_ev	5.2535
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	3.8031228124569383
OPENEYE_Name	4-(3-chloro-4-methyl-anilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)C)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)C)cc(c(c2)OC)OC
InChI	1/C19H16ClN3O2/c1-11-4-5-13(6-15(11)20)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-14(16)19/h4-8,10H,1-3H3,(H,22,23)/f/h23H
InChI_3D	1S/C19H16ClN3O2/c1-11-4-5-13(6-15(11)20)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-14(16)19/h4-8,10H,1-3H3,(H,22,23)
AuxInfo	1/1/N:17,18,19,2,3,6,4,5,1,7,10,8,12,9,16,11,14,15,13,25,20,21,22,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;s2;d5s9;s3d6;d8s9;s4;s5d14;s6d10;s10;;;t1;d7s11;s12s13;s14s18;s15s19;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.3437,-.5122,0;5.1924,-2.7673,0;4.3269,-2.2662,0;.8707,-.4993,0;.8707,1.5185,0;3.4532,-3.7653,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;5.1882,-3.7724,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;4.3186,-4.2766,0;6.0536,-4.2735,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3145,-5.2766,0;5.626,-2.5184,0;4.329,-1.7662,0;.8712,-.9993,0;.8707,2.0185,0;3.0184,-4.0122,0;3.9191,1.2491,0;5.8031,-4.7062,0;6.3042,-3.8407,0;6.4864,-4.524,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1597,-2.5029,0;
Duplicates	CHEMBL109355
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109355.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109355.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109355.sdf