CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112225 (13387)

Formula C₁₉H₁₆BrN₃O₂

MW 398.26

InChIKey PIFMNYYGBVDDCK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

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 3.72

logP 5.01118

PSA 67.17

MR 101.652

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.47603

PM7_Total_Energy_ev -3919.02031

PM7_Electronic_Energy_ev -29995.52953

PM7_Dipole_Debye 6.16593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -1.636

PM7_COSMO_Area_square_ang 357.86

PM7_COSMO_Volue_cubic_ang 415.51

PM7_Electron_Affinity_ev 1.636

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.139

PM7_Global_Hardness_ev 3.5695

PM7_Global_Softness_ev 0.28015128169211373

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -0.892375

PM7_Electrophilicity_ev 3.795661892421908

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

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3C)Br)OC)OC

Canonical_SMILES N#Cc1cnc2c(c1Nc1cccc(c1C)Br)cc(c(c2)OC)OC

InChI 1/C19H16BrN3O2/c1-11-14(20)5-4-6-15(11)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-13(16)19/h4-8,10H,1-3H3,(H,22,23)/f/h23H

InChI_3D 1S/C19H16BrN3O2/c1-11-14(20)5-4-6-15(11)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-13(16)19/h4-8,10H,1-3H3,(H,22,23)

AuxInfo 1/1/N:17,18,19,2,4,3,5,6,1,7,10,8,9,16,12,11,14,15,13,25,20,21,22,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s7;d5;;d6s9;s3d10;d8s9;s5;s6d14;d4s10;s10;;;t1;d7s11;s12s13;s14s18;s15s19;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.3437,-.5122,0;5.1924,-2.7673,0;4.3269,-2.2662,0;5.1882,-3.7724,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;3.4532,-3.7653,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;4.3186,-4.2766,0;1.9315,-4.6295,0;-.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;4.3145,-5.2766,0;5.626,-2.5184,0;4.329,-1.7662,0;5.6209,-4.023,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;2.1785,-5.0643,0;1.6846,-4.1948,0;1.4968,-4.8765,0;-.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 CHEMBL112225

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112225.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112225.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112225.sdf

Formula	C₁₉H₁₆BrN₃O₂
MW	398.26
InChIKey	PIFMNYYGBVDDCK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
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	3.72
logP	5.01118
PSA	67.17
MR	101.652
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.47603
PM7_Total_Energy_ev	-3919.02031
PM7_Electronic_Energy_ev	-29995.52953
PM7_Dipole_Debye	6.16593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-1.636
PM7_COSMO_Area_square_ang	357.86
PM7_COSMO_Volue_cubic_ang	415.51
PM7_Electron_Affinity_ev	1.636
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.139
PM7_Global_Hardness_ev	3.5695
PM7_Global_Softness_ev	0.28015128169211373
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-0.892375
PM7_Electrophilicity_ev	3.795661892421908
OPENEYE_Name	4-(3-bromo-2-methyl-anilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3C)Br)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cccc(c1C)Br)cc(c(c2)OC)OC
InChI	1/C19H16BrN3O2/c1-11-14(20)5-4-6-15(11)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-13(16)19/h4-8,10H,1-3H3,(H,22,23)/f/h23H
InChI_3D	1S/C19H16BrN3O2/c1-11-14(20)5-4-6-15(11)23-19-12(9-21)10-22-16-8-18(25-3)17(24-2)7-13(16)19/h4-8,10H,1-3H3,(H,22,23)
AuxInfo	1/1/N:17,18,19,2,4,3,5,6,1,7,10,8,9,16,12,11,14,15,13,25,20,21,22,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s7;d5;;d6s9;s3d10;d8s9;s5;s6d14;d4s10;s10;;;t1;d7s11;s12s13;s14s18;s15s19;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.3437,-.5122,0;5.1924,-2.7673,0;4.3269,-2.2662,0;5.1882,-3.7724,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;3.4532,-3.7653,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;4.3186,-4.2766,0;1.9315,-4.6295,0;-.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;4.3145,-5.2766,0;5.626,-2.5184,0;4.329,-1.7662,0;5.6209,-4.023,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;2.1785,-5.0643,0;1.6846,-4.1948,0;1.4968,-4.8765,0;-.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	CHEMBL112225
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112225.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112225.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112225.sdf