CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110945 (11852)

Formula C₁₈H₁₄ClN₃O₃

MW 355.78

InChIKey DUDXBCAIXIMAKI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 4.29928

PSA 87.4

MR 96.0187

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.81957

PM7_Total_Energy_ev -4108.90045

PM7_Electronic_Energy_ev -30785.68596

PM7_Dipole_Debye 5.70214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -1.668

PM7_COSMO_Area_square_ang 343.86

PM7_COSMO_Volue_cubic_ang 404.05

PM7_Electron_Affinity_ev 1.668

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 7.146

PM7_Global_Hardness_ev 3.573

PM7_Global_Softness_ev 0.279876854184159

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -0.89325

PM7_Electrophilicity_ev 3.8438400503778336

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

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

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

InChI 1/C18H14ClN3O3/c1-24-16-6-12-14(7-17(16)25-2)21-9-10(8-20)18(12)22-11-3-4-15(23)13(19)5-11/h3-7,9,23H,1-2H3,(H,21,22)/f/h22H

InChI_3D 1S/C18H14ClN3O3/c1-24-16-6-12-14(7-17(16)25-2)21-9-10(8-20)18(12)22-11-3-4-15(23)13(19)5-11/h3-7,9,23H,1-2H3,(H,21,22)

AuxInfo 1/1/N:17,18,2,3,6,4,5,1,7,8,11,9,16,10,13,14,15,12,25,19,20,21,22,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;d5s9;s2d6;d8s9;s3;s4;s5d14;s6d13;;;t1;d7s10;s11s12;s13;s14s17;s15s18;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.3437,-.5122,0;3.4532,-3.7601,0;4.3143,-4.2687,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;5.1883,-3.7722,0;;0,1.0089,0;5.2013,-2.7672,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;6.0493,-4.2809,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0708,-2.2733,0;3.0185,-4.0071,0;4.31,-4.7687,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;-.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;6.0443,-4.7808,0;

Duplicates CHEMBL110945

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110945.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110945.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110945.sdf

Formula	C₁₈H₁₄ClN₃O₃
MW	355.78
InChIKey	DUDXBCAIXIMAKI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	4.29928
PSA	87.4
MR	96.0187
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.81957
PM7_Total_Energy_ev	-4108.90045
PM7_Electronic_Energy_ev	-30785.68596
PM7_Dipole_Debye	5.70214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-1.668
PM7_COSMO_Area_square_ang	343.86
PM7_COSMO_Volue_cubic_ang	404.05
PM7_Electron_Affinity_ev	1.668
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	7.146
PM7_Global_Hardness_ev	3.573
PM7_Global_Softness_ev	0.279876854184159
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-0.89325
PM7_Electrophilicity_ev	3.8438400503778336
OPENEYE_Name	4-(3-chloro-4-hydroxy-anilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)O)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)O)cc(c(c2)OC)OC
InChI	1/C18H14ClN3O3/c1-24-16-6-12-14(7-17(16)25-2)21-9-10(8-20)18(12)22-11-3-4-15(23)13(19)5-11/h3-7,9,23H,1-2H3,(H,21,22)/f/h22H
InChI_3D	1S/C18H14ClN3O3/c1-24-16-6-12-14(7-17(16)25-2)21-9-10(8-20)18(12)22-11-3-4-15(23)13(19)5-11/h3-7,9,23H,1-2H3,(H,21,22)
AuxInfo	1/1/N:17,18,2,3,6,4,5,1,7,8,11,9,16,10,13,14,15,12,25,19,20,21,22,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;d5s9;s2d6;d8s9;s3;s4;s5d14;s6d13;;;t1;d7s10;s11s12;s13;s14s17;s15s18;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.3437,-.5122,0;3.4532,-3.7601,0;4.3143,-4.2687,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;5.1883,-3.7722,0;;0,1.0089,0;5.2013,-2.7672,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;6.0493,-4.2809,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0708,-2.2733,0;3.0185,-4.0071,0;4.31,-4.7687,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;-.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;6.0443,-4.7808,0;
Duplicates	CHEMBL110945
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110945.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110945.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110945.sdf