CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190984 (2533252)

Formula C₁₆H₁₀BrFN₄

MW 357.19

InChIKey DLGQWMJIUWBVRT-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.8293

PSA 53.6

MR 88.5964

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.66

PM7_Total_Energy_ev -3530.9176

PM7_Electronic_Energy_ev -23543.88855

PM7_Dipole_Debye 0.65886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -1.48

PM7_COSMO_Area_square_ang 311.62

PM7_COSMO_Volue_cubic_ang 337.8

PM7_Electron_Affinity_ev 1.48

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.272

PM7_Global_Hardness_ev 3.636

PM7_Global_Softness_ev 0.27502750275027504

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -0.909

PM7_Electrophilicity_ev 3.599210121012101

OPENEYE_Name 6-bromo-~{N}-(5-fluoro-1~{H}-indazol-6-yl)quinolin-4-amine

SMILES c1cc(cc2c1nccc2Nc3cc4c(cc3F)cn[nH]4)Br

Canonical_SMILES Brc1ccc2c(c1)c(ccn2)Nc1cc2[nH]ncc2cc1F

InChI 1/C16H10BrFN4/c17-10-1-2-13-11(6-10)14(3-4-19-13)21-16-7-15-9(5-12(16)18)8-20-22-15/h1-8H,(H,19,21)(H,20,22)/f/h21-22H

InChI_3D 1S/C16H10BrFN4/c17-10-1-2-13-11(6-10)14(3-4-19-13)21-16-7-15-9(5-12(16)18)8-20-22-15/h1-8H,(H,19,21)(H,20,22)

AuxInfo 1/1/N:2,1,3,7,4,5,6,8,9,16,10,15,11,13,12,14,22,21,17,18,20,19/F:m/rA:32nCCCCCCCCCCCCCCCCNNNNFBrHHHHHHHHHH/rB:d1;;;;;d3;;d4s8;s5;s1s10;d6s9;s3d10;s6;s4d14;s2d5;s7d11;d8;s12s18;s13s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;/rC:.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;4.3126,-4.2711,0;.8707,-.4993,0;4.3296,-2.2596,0;3.4848,1.0014,0;6.1399,-4.1013,0;5.1848,-3.7819,0;1.7371,0,0;1.7414,1.0089,0;5.1933,-2.7748,0;2.6039,-.5053,0;3.4574,-2.7601,0;3.4488,-3.7659,0;;2.6125,1.5125,0;6.7388,-3.2916,0;6.1537,-2.472,0;2.5941,-2.2553,0;2.5793,-4.2597,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;4.3081,-4.7711,0;.8712,-.9993,0;4.3339,-1.7596,0;3.9191,1.2491,0;6.2903,-4.5781,0;6.3123,-1.9978,0;2.1597,-2.5029,0;

Duplicates CHEMBL5190984

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190984.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190984.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190984.sdf

Formula	C₁₆H₁₀BrFN₄
MW	357.19
InChIKey	DLGQWMJIUWBVRT-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.8293
PSA	53.6
MR	88.5964
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.66
PM7_Total_Energy_ev	-3530.9176
PM7_Electronic_Energy_ev	-23543.88855
PM7_Dipole_Debye	0.65886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-1.48
PM7_COSMO_Area_square_ang	311.62
PM7_COSMO_Volue_cubic_ang	337.8
PM7_Electron_Affinity_ev	1.48
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.272
PM7_Global_Hardness_ev	3.636
PM7_Global_Softness_ev	0.27502750275027504
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-0.909
PM7_Electrophilicity_ev	3.599210121012101
OPENEYE_Name	6-bromo-~{N}-(5-fluoro-1~{H}-indazol-6-yl)quinolin-4-amine
SMILES	c1cc(cc2c1nccc2Nc3cc4c(cc3F)cn[nH]4)Br
Canonical_SMILES	Brc1ccc2c(c1)c(ccn2)Nc1cc2[nH]ncc2cc1F
InChI	1/C16H10BrFN4/c17-10-1-2-13-11(6-10)14(3-4-19-13)21-16-7-15-9(5-12(16)18)8-20-22-15/h1-8H,(H,19,21)(H,20,22)/f/h21-22H
InChI_3D	1S/C16H10BrFN4/c17-10-1-2-13-11(6-10)14(3-4-19-13)21-16-7-15-9(5-12(16)18)8-20-22-15/h1-8H,(H,19,21)(H,20,22)
AuxInfo	1/1/N:2,1,3,7,4,5,6,8,9,16,10,15,11,13,12,14,22,21,17,18,20,19/F:m/rA:32nCCCCCCCCCCCCCCCCNNNNFBrHHHHHHHHHH/rB:d1;;;;;d3;;d4s8;s5;s1s10;d6s9;s3d10;s6;s4d14;s2d5;s7d11;d8;s12s18;s13s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;/rC:.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;4.3126,-4.2711,0;.8707,-.4993,0;4.3296,-2.2596,0;3.4848,1.0014,0;6.1399,-4.1013,0;5.1848,-3.7819,0;1.7371,0,0;1.7414,1.0089,0;5.1933,-2.7748,0;2.6039,-.5053,0;3.4574,-2.7601,0;3.4488,-3.7659,0;;2.6125,1.5125,0;6.7388,-3.2916,0;6.1537,-2.472,0;2.5941,-2.2553,0;2.5793,-4.2597,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;4.3081,-4.7711,0;.8712,-.9993,0;4.3339,-1.7596,0;3.9191,1.2491,0;6.2903,-4.5781,0;6.3123,-1.9978,0;2.1597,-2.5029,0;
Duplicates	CHEMBL5190984
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190984.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190984.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190984.sdf