CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185790_p7 (2527590)

Formula C₁₇H₁₄BrFN₃O

MW 375.22

InChIKey FWHBRCUMDDKGCO-XVGZTMBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 4.5282

PSA 49.82

MR 91.7599

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.89076

PM7_Total_Energy_ev -3811.60449

PM7_Electronic_Energy_ev -25810.49331

PM7_Dipole_Debye 5.05204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.22

PM7_LUMO_Energy_ev -4.384

PM7_COSMO_Area_square_ang 343.97

PM7_COSMO_Volue_cubic_ang 375.25

PM7_Electron_Affinity_ev 4.384

PM7_Ionization_Energy_ev 12.22

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -8.302

PM7_Electronigativity_ev 8.302

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 8.79571260847371

OPENEYE_Name ~{N}-[5-(3-bromophenyl)-1-methyl-imidazol-3-ium-2-yl]-4-fluoro-benzamide

SMILES c1cc(cc(c1)Br)c2c[nH+]c(n2C)NC(=O)c3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)C(=O)Nc1[nH]cc(n1C)c1cccc(c1)Br

InChI 1/C17H13BrFN3O/c1-22-15(12-3-2-4-13(18)9-12)10-20-17(22)21-16(23)11-5-7-14(19)8-6-11/h2-10H,1H3,(H,20,21,23)/p+1/fC17H14BrFN3O/h20-21H/q+1

InChI_3D 1S/C17H14BrFN3O/c1-22-15(12-3-2-4-13(18)9-12)10-20-17(22)21-16(23)11-5-7-14(19)8-6-11/h2-10,20H,1H3,(H,21,23)

AuxInfo 1/1/N:17,1,2,7,3,4,5,6,8,9,11,10,13,12,14,16,15,23,22,18,20,19,21/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCN+NNOFBrHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d7s8;d9s10;;s11;;s9d15;s14s15s17;s15s16;d16;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;s18;/rC:-2.9541,.8967,0;-2.0016,.5922,0;4.6986,.225,0;4.1647,1.8758,0;5.655,.5344,0;5.1211,2.1852,0;-3.1649,1.8796,0;-1.4685,2.2434,0;;-1.2577,1.2606,0;3.9583,.8973,0;5.8711,1.516,0;-2.4232,2.5579,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;6.8226,1.8238,0;-2.6329,3.5357,0;-3.3246,.5609,0;-1.8967,.1033,0;4.5933,-.2638,0;3.7931,2.2103,0;6.0252,.1982,0;5.2242,2.6744,0;-3.6412,2.0318,0;-1.0965,2.5776,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL5185790_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185790_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185790_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185790_p7.sdf

Formula	C₁₇H₁₄BrFN₃O
MW	375.22
InChIKey	FWHBRCUMDDKGCO-XVGZTMBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	4.5282
PSA	49.82
MR	91.7599
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.89076
PM7_Total_Energy_ev	-3811.60449
PM7_Electronic_Energy_ev	-25810.49331
PM7_Dipole_Debye	5.05204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.22
PM7_LUMO_Energy_ev	-4.384
PM7_COSMO_Area_square_ang	343.97
PM7_COSMO_Volue_cubic_ang	375.25
PM7_Electron_Affinity_ev	4.384
PM7_Ionization_Energy_ev	12.22
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-8.302
PM7_Electronigativity_ev	8.302
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	8.79571260847371
OPENEYE_Name	~{N}-[5-(3-bromophenyl)-1-methyl-imidazol-3-ium-2-yl]-4-fluoro-benzamide
SMILES	c1cc(cc(c1)Br)c2c[nH+]c(n2C)NC(=O)c3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)Nc1[nH]cc(n1C)c1cccc(c1)Br
InChI	1/C17H13BrFN3O/c1-22-15(12-3-2-4-13(18)9-12)10-20-17(22)21-16(23)11-5-7-14(19)8-6-11/h2-10H,1H3,(H,20,21,23)/p+1/fC17H14BrFN3O/h20-21H/q+1
InChI_3D	1S/C17H14BrFN3O/c1-22-15(12-3-2-4-13(18)9-12)10-20-17(22)21-16(23)11-5-7-14(19)8-6-11/h2-10,20H,1H3,(H,21,23)
AuxInfo	1/1/N:17,1,2,7,3,4,5,6,8,9,11,10,13,12,14,16,15,23,22,18,20,19,21/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCN+NNOFBrHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d7s8;d9s10;;s11;;s9d15;s14s15s17;s15s16;d16;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;s18;/rC:-2.9541,.8967,0;-2.0016,.5922,0;4.6986,.225,0;4.1647,1.8758,0;5.655,.5344,0;5.1211,2.1852,0;-3.1649,1.8796,0;-1.4685,2.2434,0;;-1.2577,1.2606,0;3.9583,.8973,0;5.8711,1.516,0;-2.4232,2.5579,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;6.8226,1.8238,0;-2.6329,3.5357,0;-3.3246,.5609,0;-1.8967,.1033,0;4.5933,-.2638,0;3.7931,2.2103,0;6.0252,.1982,0;5.2242,2.6744,0;-3.6412,2.0318,0;-1.0965,2.5776,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL5185790_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185790_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185790_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185790_p7.sdf