CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111038 (11966)

Formula C₁₈H₁₄BrN₃O₂

MW 384.23

InChIKey CQKFTSMPIIYOBX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

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 3.42

logP 4.70278

PSA 67.17

MR 96.6857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.25521

PM7_Total_Energy_ev -3769.05657

PM7_Electronic_Energy_ev -28370.58787

PM7_Dipole_Debye 5.21146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 340.54

PM7_COSMO_Volue_cubic_ang 400.84

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -5.3375

PM7_Electronigativity_ev 5.3375

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 3.878680224642614

OPENEYE_Name 4-(3-bromoanilino)-6,7-dimethoxy-quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)Br)OC)OC

Canonical_SMILES N#Cc1cnc2c(c1Nc1cccc(c1)Br)cc(c(c2)OC)OC

InChI 1/C18H14BrN3O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-20)18(14)22-13-5-3-4-12(19)6-13/h3-8,10H,1-2H3,(H,21,22)/f/h22H

InChI_3D 1S/C18H14BrN3O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-20)18(14)22-13-5-3-4-12(19)6-13/h3-8,10H,1-2H3,(H,21,22)

AuxInfo 1/1/N:17,18,2,4,3,7,5,6,1,8,9,16,12,10,11,14,15,13,24,19,20,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;;t1;d8s11;s12s13;s14s17;s15s18;s16;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s21;/rC:4.3437,-.5122,0;4.3143,-4.2687,0;3.4532,-3.7601,0;5.1883,-3.7722,0;.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;5.2013,-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;6.0708,-2.2733,0;4.31,-4.7687,0;3.0185,-4.0071,0;5.6188,-4.0265,0;.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 CHEMBL111038

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111038.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111038.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111038.sdf

Formula	C₁₈H₁₄BrN₃O₂
MW	384.23
InChIKey	CQKFTSMPIIYOBX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
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	3.42
logP	4.70278
PSA	67.17
MR	96.6857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.25521
PM7_Total_Energy_ev	-3769.05657
PM7_Electronic_Energy_ev	-28370.58787
PM7_Dipole_Debye	5.21146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	340.54
PM7_COSMO_Volue_cubic_ang	400.84
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-5.3375
PM7_Electronigativity_ev	5.3375
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	3.878680224642614
OPENEYE_Name	4-(3-bromoanilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)Br)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cccc(c1)Br)cc(c(c2)OC)OC
InChI	1/C18H14BrN3O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-20)18(14)22-13-5-3-4-12(19)6-13/h3-8,10H,1-2H3,(H,21,22)/f/h22H
InChI_3D	1S/C18H14BrN3O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-20)18(14)22-13-5-3-4-12(19)6-13/h3-8,10H,1-2H3,(H,21,22)
AuxInfo	1/1/N:17,18,2,4,3,7,5,6,1,8,9,16,12,10,11,14,15,13,24,19,20,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;;;t1;d8s11;s12s13;s14s17;s15s18;s16;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s21;/rC:4.3437,-.5122,0;4.3143,-4.2687,0;3.4532,-3.7601,0;5.1883,-3.7722,0;.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;5.2013,-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;6.0708,-2.2733,0;4.31,-4.7687,0;3.0185,-4.0071,0;5.6188,-4.0265,0;.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	CHEMBL111038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111038.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111038.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111038.sdf