CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109332 (10019)

Formula C₁₈H₁₅BrN₂O₃

MW 387.23

InChIKey ZCPJQXKRMPRGNF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

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 3.66

logP 4.6436

PSA 60.45

MR 97.3582

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.81075

PM7_Total_Energy_ev -3891.92011

PM7_Electronic_Energy_ev -28694.2715

PM7_Dipole_Debye 6.939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -1.639

PM7_COSMO_Area_square_ang 346.7

PM7_COSMO_Volue_cubic_ang 392.77

PM7_Electron_Affinity_ev 1.639

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.265

PM7_Global_Hardness_ev 3.6325

PM7_Global_Softness_ev 0.27529249827942187

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -0.908125

PM7_Electrophilicity_ev 3.8250120096352376

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

SMILES c1cc(cc(c1)Br)Nc2c3cc(c(cc3ncc2C=O)OC)OC

Canonical_SMILES O=Cc1cnc2c(c1Nc1cccc(c1)Br)cc(c(c2)OC)OC

InChI 1/C18H15BrN2O3/c1-23-16-7-14-15(8-17(16)24-2)20-9-11(10-22)18(14)21-13-5-3-4-12(19)6-13/h3-10H,1-2H3,(H,20,21)/f/h21H

InChI_3D 1S/C18H15BrN2O3/c1-23-16-7-14-15(8-17(16)24-2)20-9-11(10-22)18(14)21-13-5-3-4-12(19)6-13/h3-10H,1-2H3,(H,20,21)

AuxInfo 1/1/N:17,18,1,3,2,6,4,5,7,16,9,15,11,8,10,13,14,12,24,19,20,21,22,23/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s7;d5s8;s2d6;s8d9;s4;s5d13;d3s6;s9;;;d7s10;s11s12;d16;s13s17;s14s18;s15;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s20;/rC:5.8398,-3.1459,0;4.9743,-2.6448,0;5.8356,-4.1511,0;.8707,-.4993,0;.8707,1.5185,0;4.1006,-4.1439,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;;0,1.0089,0;4.966,-4.6552,0;4.3437,-.5122,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;2.5941,-2.2553,0;5.2125,-.017,0;-.8653,-.5013,0;-.8675,1.5063,0;4.9619,-5.6552,0;6.2734,-2.897,0;4.9764,-2.1448,0;6.2683,-4.4016,0;.8712,-.9993,0;.8707,2.0185,0;3.6659,-4.3908,0;3.9191,1.2491,0;4.3409,-1.0121,0;-.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 CHEMBL109332

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109332.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109332.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109332.sdf

Formula	C₁₈H₁₅BrN₂O₃
MW	387.23
InChIKey	ZCPJQXKRMPRGNF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
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	3.66
logP	4.6436
PSA	60.45
MR	97.3582
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.81075
PM7_Total_Energy_ev	-3891.92011
PM7_Electronic_Energy_ev	-28694.2715
PM7_Dipole_Debye	6.939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-1.639
PM7_COSMO_Area_square_ang	346.7
PM7_COSMO_Volue_cubic_ang	392.77
PM7_Electron_Affinity_ev	1.639
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.265
PM7_Global_Hardness_ev	3.6325
PM7_Global_Softness_ev	0.27529249827942187
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-0.908125
PM7_Electrophilicity_ev	3.8250120096352376
OPENEYE_Name	4-(3-bromoanilino)-6,7-dimethoxy-quinoline-3-carbaldehyde
SMILES	c1cc(cc(c1)Br)Nc2c3cc(c(cc3ncc2C=O)OC)OC
Canonical_SMILES	O=Cc1cnc2c(c1Nc1cccc(c1)Br)cc(c(c2)OC)OC
InChI	1/C18H15BrN2O3/c1-23-16-7-14-15(8-17(16)24-2)20-9-11(10-22)18(14)21-13-5-3-4-12(19)6-13/h3-10H,1-2H3,(H,20,21)/f/h21H
InChI_3D	1S/C18H15BrN2O3/c1-23-16-7-14-15(8-17(16)24-2)20-9-11(10-22)18(14)21-13-5-3-4-12(19)6-13/h3-10H,1-2H3,(H,20,21)
AuxInfo	1/1/N:17,18,1,3,2,6,4,5,7,16,9,15,11,8,10,13,14,12,24,19,20,21,22,23/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s7;d5s8;s2d6;s8d9;s4;s5d13;d3s6;s9;;;d7s10;s11s12;d16;s13s17;s14s18;s15;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s20;/rC:5.8398,-3.1459,0;4.9743,-2.6448,0;5.8356,-4.1511,0;.8707,-.4993,0;.8707,1.5185,0;4.1006,-4.1439,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;;0,1.0089,0;4.966,-4.6552,0;4.3437,-.5122,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;2.5941,-2.2553,0;5.2125,-.017,0;-.8653,-.5013,0;-.8675,1.5063,0;4.9619,-5.6552,0;6.2734,-2.897,0;4.9764,-2.1448,0;6.2683,-4.4016,0;.8712,-.9993,0;.8707,2.0185,0;3.6659,-4.3908,0;3.9191,1.2491,0;4.3409,-1.0121,0;-.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	CHEMBL109332
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109332.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109332.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109332.sdf