CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189838_p0 (2531968)

Formula C₁₇H₁₃BrFN₃O

MW 374.21

InChIKey WGVFWBVAJHAHNP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.314

PSA 46.92

MR 90.7972

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.99271

PM7_Total_Energy_ev -3804.13885

PM7_Electronic_Energy_ev -25283.9309

PM7_Dipole_Debye 6.2756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 342.73

PM7_COSMO_Volue_cubic_ang 375.19

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 2.9335197450637343

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

SMILES c1cc(ccc1c2cnc(n2C)NC(=O)c3ccc(cc3)F)Br

Canonical_SMILES Fc1ccc(cc1)C(=O)Nc1ncc(n1C)c1ccc(cc1)Br

InChI 1/C17H13BrFN3O/c1-22-15(11-2-6-13(18)7-3-11)10-20-17(22)21-16(23)12-4-8-14(19)9-5-12/h2-10H,1H3,(H,20,21,23)/f/h21H

InChI_3D 1S/C17H13BrFN3O/c1-22-15(11-2-6-13(18)7-3-11)10-20-17(22)21-16(23)12-4-8-14(19)9-5-12/h2-10H,1H3,(H,20,21,23)

AuxInfo 1/1/N:17,1,2,3,4,7,8,5,6,9,10,11,13,12,14,16,15,23,22,18,20,19,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFBrHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;s9d15;s14s15s17;s15s16;d16;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.6986,.225,0;4.1647,1.8758,0;5.655,.5344,0;5.1211,2.1852,0;-2.9548,.8992,0;-2.4193,2.5495,0;;-1.2577,1.2606,0;3.9583,.8973,0;5.8711,1.516,0;-3.1699,1.8811,0;-.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;-4.1211,2.1897,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5933,-.2638,0;3.7931,2.2103,0;6.0252,.1982,0;5.2242,2.6744,0;-3.3252,.5634,0;-2.522,3.0388,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;

Duplicates CHEMBL5189838_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189838_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189838_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189838_p0.sdf

Formula	C₁₇H₁₃BrFN₃O
MW	374.21
InChIKey	WGVFWBVAJHAHNP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.314
PSA	46.92
MR	90.7972
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.99271
PM7_Total_Energy_ev	-3804.13885
PM7_Electronic_Energy_ev	-25283.9309
PM7_Dipole_Debye	6.2756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	342.73
PM7_COSMO_Volue_cubic_ang	375.19
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	2.9335197450637343
OPENEYE_Name	~{N}-[5-(4-bromophenyl)-1-methyl-imidazol-2-yl]-4-fluoro-benzamide
SMILES	c1cc(ccc1c2cnc(n2C)NC(=O)c3ccc(cc3)F)Br
Canonical_SMILES	Fc1ccc(cc1)C(=O)Nc1ncc(n1C)c1ccc(cc1)Br
InChI	1/C17H13BrFN3O/c1-22-15(11-2-6-13(18)7-3-11)10-20-17(22)21-16(23)12-4-8-14(19)9-5-12/h2-10H,1H3,(H,20,21,23)/f/h21H
InChI_3D	1S/C17H13BrFN3O/c1-22-15(11-2-6-13(18)7-3-11)10-20-17(22)21-16(23)12-4-8-14(19)9-5-12/h2-10H,1H3,(H,20,21,23)
AuxInfo	1/1/N:17,1,2,3,4,7,8,5,6,9,10,11,13,12,14,16,15,23,22,18,20,19,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFBrHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;s9d15;s14s15s17;s15s16;d16;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.6986,.225,0;4.1647,1.8758,0;5.655,.5344,0;5.1211,2.1852,0;-2.9548,.8992,0;-2.4193,2.5495,0;;-1.2577,1.2606,0;3.9583,.8973,0;5.8711,1.516,0;-3.1699,1.8811,0;-.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;-4.1211,2.1897,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5933,-.2638,0;3.7931,2.2103,0;6.0252,.1982,0;5.2242,2.6744,0;-3.3252,.5634,0;-2.522,3.0388,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;
Duplicates	CHEMBL5189838_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189838_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189838_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189838_p0.sdf