CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109844 (10609)

Formula C₁₈H₁₃BrFN₃O₂

MW 402.22

InChIKey ZGDAFEZSQVKBGC-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 3.56

logP 4.84188

PSA 67.17

MR 96.6437

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.3372

PM7_Total_Energy_ev -4221.01846

PM7_Electronic_Energy_ev -30228.4534

PM7_Dipole_Debye 6.03382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -1.789

PM7_COSMO_Area_square_ang 353.56

PM7_COSMO_Volue_cubic_ang 402.27

PM7_Electron_Affinity_ev 1.789

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 7.074

PM7_Global_Hardness_ev 3.537

PM7_Global_Softness_ev 0.2827254735651682

PM7_Chemical_Potential_ev -5.326

PM7_Electronigativity_ev 5.326

PM7_Back_Donation_Energy_ev -0.88425

PM7_Electrophilicity_ev 4.009934407690133

OPENEYE_Name 4-(4-bromo-2-fluoro-anilino)-6,7-dimethoxy-quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(cc3F)Br)OC)OC

Canonical_SMILES N#Cc1cnc2c(c1Nc1ccc(cc1F)Br)cc(c(c2)OC)OC

InChI 1/C18H13BrFN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-14-4-3-11(19)5-13(14)20/h3-7,9H,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C18H13BrFN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-14-4-3-11(19)5-13(14)20/h3-7,9H,1-2H3,(H,22,23)

AuxInfo 1/1/N:17,18,3,2,6,4,5,1,7,8,16,9,15,11,10,13,14,12,25,24,19,20,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOOFBrHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;d5s9;s2;d8s9;s4;s5d13;s6d11;s3d6;;;t1;d7s10;s11s12;s13s17;s14s18;s15;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s21;/rC:4.9911,-.8908,0;3.4489,-3.7601,0;4.3166,-4.2675,0;.8707,-.4993,0;.8707,1.5185,0;5.1925,-2.7698,0;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;4.3248,-2.2624,0;5.1928,-3.775,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.8543,-1.3956,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3289,-1.2624,0;6.056,-4.2798,0;3.0141,-4.007,0;4.3123,-4.7675,0;.8712,-.9993,0;.8707,2.0185,0;5.6261,-2.521,0;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 CHEMBL109844;CHEMBL1203059_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109844.sdf

Formula	C₁₈H₁₃BrFN₃O₂
MW	402.22
InChIKey	ZGDAFEZSQVKBGC-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	3.56
logP	4.84188
PSA	67.17
MR	96.6437
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.3372
PM7_Total_Energy_ev	-4221.01846
PM7_Electronic_Energy_ev	-30228.4534
PM7_Dipole_Debye	6.03382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-1.789
PM7_COSMO_Area_square_ang	353.56
PM7_COSMO_Volue_cubic_ang	402.27
PM7_Electron_Affinity_ev	1.789
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	7.074
PM7_Global_Hardness_ev	3.537
PM7_Global_Softness_ev	0.2827254735651682
PM7_Chemical_Potential_ev	-5.326
PM7_Electronigativity_ev	5.326
PM7_Back_Donation_Energy_ev	-0.88425
PM7_Electrophilicity_ev	4.009934407690133
OPENEYE_Name	4-(4-bromo-2-fluoro-anilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(cc3F)Br)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1ccc(cc1F)Br)cc(c(c2)OC)OC
InChI	1/C18H13BrFN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-14-4-3-11(19)5-13(14)20/h3-7,9H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C18H13BrFN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-14-4-3-11(19)5-13(14)20/h3-7,9H,1-2H3,(H,22,23)
AuxInfo	1/1/N:17,18,3,2,6,4,5,1,7,8,16,9,15,11,10,13,14,12,25,24,19,20,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOOFBrHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;d5s9;s2;d8s9;s4;s5d13;s6d11;s3d6;;;t1;d7s10;s11s12;s13s17;s14s18;s15;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s21;/rC:4.9911,-.8908,0;3.4489,-3.7601,0;4.3166,-4.2675,0;.8707,-.4993,0;.8707,1.5185,0;5.1925,-2.7698,0;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;4.3248,-2.2624,0;5.1928,-3.775,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.8543,-1.3956,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3289,-1.2624,0;6.056,-4.2798,0;3.0141,-4.007,0;4.3123,-4.7675,0;.8712,-.9993,0;.8707,2.0185,0;5.6261,-2.521,0;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	CHEMBL109844;CHEMBL1203059_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109844.sdf