CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111586 (12638)

Formula C₁₆H₁₀BrN₃O₂

MW 356.18

InChIKey UMAUXDSUHUAKMF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 4.09678

PSA 89.17

MR 87.7477

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.7605

PM7_Total_Energy_ev -3470.0845

PM7_Electronic_Energy_ev -23939.95984

PM7_Dipole_Debye 3.20328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -1.796

PM7_COSMO_Area_square_ang 309.73

PM7_COSMO_Volue_cubic_ang 351.51

PM7_Electron_Affinity_ev 1.796

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 7.247

PM7_Global_Hardness_ev 3.6235

PM7_Global_Softness_ev 0.27597626604112047

PM7_Chemical_Potential_ev -5.4195

PM7_Electronigativity_ev 5.4195

PM7_Back_Donation_Energy_ev -0.905875

PM7_Electrophilicity_ev 4.052846729681248

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

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

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

InChI 1/C16H10BrN3O2/c17-10-2-1-3-11(4-10)20-16-9(7-18)8-19-13-6-15(22)14(21)5-12(13)16/h1-6,8,21-22H,(H,19,20)/f/h20H

InChI_3D 1S/C16H10BrN3O2/c17-10-2-1-3-11(4-10)20-16-9(7-18)8-19-13-6-15(22)14(21)5-12(13)16/h1-6,8,21-22H,(H,19,20)

AuxInfo 1/1/N:2,4,3,7,5,6,1,8,9,16,12,10,11,14,15,13,22,17,18,19,20,21/F:m/rA:32nCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;t1;d8s11;s12s13;s14;s15;s16;s2;s3;s4;s5;s6;s7;s8;s19;s20;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;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;2.1597,-2.5029,0;-.8646,-1.0013,0;-1.2998,1.2551,0;

Duplicates CHEMBL111586

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111586.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111586.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111586.sdf

Formula	C₁₆H₁₀BrN₃O₂
MW	356.18
InChIKey	UMAUXDSUHUAKMF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	4.09678
PSA	89.17
MR	87.7477
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.7605
PM7_Total_Energy_ev	-3470.0845
PM7_Electronic_Energy_ev	-23939.95984
PM7_Dipole_Debye	3.20328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-1.796
PM7_COSMO_Area_square_ang	309.73
PM7_COSMO_Volue_cubic_ang	351.51
PM7_Electron_Affinity_ev	1.796
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	7.247
PM7_Global_Hardness_ev	3.6235
PM7_Global_Softness_ev	0.27597626604112047
PM7_Chemical_Potential_ev	-5.4195
PM7_Electronigativity_ev	5.4195
PM7_Back_Donation_Energy_ev	-0.905875
PM7_Electrophilicity_ev	4.052846729681248
OPENEYE_Name	4-(3-bromoanilino)-6,7-dihydroxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)Br)O)O
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cccc(c1)Br)cc(c(c2)O)O
InChI	1/C16H10BrN3O2/c17-10-2-1-3-11(4-10)20-16-9(7-18)8-19-13-6-15(22)14(21)5-12(13)16/h1-6,8,21-22H,(H,19,20)/f/h20H
InChI_3D	1S/C16H10BrN3O2/c17-10-2-1-3-11(4-10)20-16-9(7-18)8-19-13-6-15(22)14(21)5-12(13)16/h1-6,8,21-22H,(H,19,20)
AuxInfo	1/1/N:2,4,3,7,5,6,1,8,9,16,12,10,11,14,15,13,22,17,18,19,20,21/F:m/rA:32nCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;s5;s6d14;d4s7;t1;d8s11;s12s13;s14;s15;s16;s2;s3;s4;s5;s6;s7;s8;s19;s20;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;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;2.1597,-2.5029,0;-.8646,-1.0013,0;-1.2998,1.2551,0;
Duplicates	CHEMBL111586
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111586.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111586.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111586.sdf