CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109372 (10059)

Formula C₁₈H₁₃ClFN₃O₂

MW 357.77

InChIKey LNWSYCUKHBLOIW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

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 3.38

logP 4.73278

PSA 67.17

MR 93.9537

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.65222

PM7_Total_Energy_ev -4265.71913

PM7_Electronic_Energy_ev -30802.92382

PM7_Dipole_Debye 4.58092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -1.823

PM7_COSMO_Area_square_ang 344.35

PM7_COSMO_Volue_cubic_ang 402.58

PM7_Electron_Affinity_ev 1.823

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 7.266

PM7_Global_Hardness_ev 3.633

PM7_Global_Softness_ev 0.2752546105147261

PM7_Chemical_Potential_ev -5.456

PM7_Electronigativity_ev 5.456

PM7_Back_Donation_Energy_ev -0.90825

PM7_Electrophilicity_ev 4.096880814753647

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

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

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

InChI 1/C18H13ClFN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-11-3-4-14(20)13(19)5-11/h3-7,9H,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C18H13ClFN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-11-3-4-14(20)13(19)5-11/h3-7,9H,1-2H3,(H,22,23)

AuxInfo 1/1/N:17,18,2,3,6,4,5,1,7,8,11,9,16,15,10,13,14,12,25,24,19,20,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;d5s9;s2d6;d8s9;s4;s5d13;s3;s6d15;;;t1;d7s10;s11s12;s13s17;s14s18;s15;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s21;/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;;0,1.0089,0;5.1883,-3.7722,0;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;-.8653,-.5013,0;-.8675,1.5063,0;6.0493,-4.2809,0;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;

Duplicates CHEMBL109372

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109372.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109372.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109372.sdf

Formula	C₁₈H₁₃ClFN₃O₂
MW	357.77
InChIKey	LNWSYCUKHBLOIW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
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	3.38
logP	4.73278
PSA	67.17
MR	93.9537
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.65222
PM7_Total_Energy_ev	-4265.71913
PM7_Electronic_Energy_ev	-30802.92382
PM7_Dipole_Debye	4.58092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-1.823
PM7_COSMO_Area_square_ang	344.35
PM7_COSMO_Volue_cubic_ang	402.58
PM7_Electron_Affinity_ev	1.823
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	7.266
PM7_Global_Hardness_ev	3.633
PM7_Global_Softness_ev	0.2752546105147261
PM7_Chemical_Potential_ev	-5.456
PM7_Electronigativity_ev	5.456
PM7_Back_Donation_Energy_ev	-0.90825
PM7_Electrophilicity_ev	4.096880814753647
OPENEYE_Name	4-(3-chloro-4-fluoro-anilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)F)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)F)cc(c(c2)OC)OC
InChI	1/C18H13ClFN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-11-3-4-14(20)13(19)5-11/h3-7,9H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C18H13ClFN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-11-3-4-14(20)13(19)5-11/h3-7,9H,1-2H3,(H,22,23)
AuxInfo	1/1/N:17,18,2,3,6,4,5,1,7,8,11,9,16,15,10,13,14,12,25,24,19,20,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;d5s9;s2d6;d8s9;s4;s5d13;s3;s6d15;;;t1;d7s10;s11s12;s13s17;s14s18;s15;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s21;/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;;0,1.0089,0;5.1883,-3.7722,0;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;-.8653,-.5013,0;-.8675,1.5063,0;6.0493,-4.2809,0;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;
Duplicates	CHEMBL109372
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109372.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109372.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109372.sdf