CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189838_p7 (2531969)

Formula C₁₇H₁₄BrFN₃O

MW 375.22

InChIKey WGVFWBVAJHAHNP-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 151.16491

PM7_Total_Energy_ev -3811.60013

PM7_Electronic_Energy_ev -25693.30889

PM7_Dipole_Debye 5.76297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.147

PM7_LUMO_Energy_ev -4.381

PM7_COSMO_Area_square_ang 342.85

PM7_COSMO_Volue_cubic_ang 375.06

PM7_Electron_Affinity_ev 4.381

PM7_Ionization_Energy_ev 12.147

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -8.264

PM7_Electronigativity_ev 8.264

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 8.7939345866598

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

SMILES c1cc(ccc1c2c[nH+]c(n2C)NC(=O)c3ccc(cc3)F)Br

Canonical_SMILES Fc1ccc(cc1)C(=O)Nc1[nH]cc(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)/p+1/fC17H14BrFN3O/h20-21H/q+1

InChI_3D 1S/C17H14BrFN3O/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/h2-10,20H,1H3,(H,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:37nCCCCCCCCCCCCCCCCCN+NNOFBrHHHHHHHHHHHHHH/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;s18;/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;1.2948,-.4048,0;

Duplicates CHEMBL5189838_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189838_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189838_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189838_p7.sdf

Formula	C₁₇H₁₄BrFN₃O
MW	375.22
InChIKey	WGVFWBVAJHAHNP-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	151.16491
PM7_Total_Energy_ev	-3811.60013
PM7_Electronic_Energy_ev	-25693.30889
PM7_Dipole_Debye	5.76297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.147
PM7_LUMO_Energy_ev	-4.381
PM7_COSMO_Area_square_ang	342.85
PM7_COSMO_Volue_cubic_ang	375.06
PM7_Electron_Affinity_ev	4.381
PM7_Ionization_Energy_ev	12.147
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-8.264
PM7_Electronigativity_ev	8.264
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	8.7939345866598
OPENEYE_Name	~{N}-[5-(4-bromophenyl)-1-methyl-imidazol-3-ium-2-yl]-4-fluoro-benzamide
SMILES	c1cc(ccc1c2c[nH+]c(n2C)NC(=O)c3ccc(cc3)F)Br
Canonical_SMILES	Fc1ccc(cc1)C(=O)Nc1[nH]cc(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)/p+1/fC17H14BrFN3O/h20-21H/q+1
InChI_3D	1S/C17H14BrFN3O/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/h2-10,20H,1H3,(H,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:37nCCCCCCCCCCCCCCCCCN+NNOFBrHHHHHHHHHHHHHH/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;s18;/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;1.2948,-.4048,0;
Duplicates	CHEMBL5189838_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189838_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189838_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189838_p7.sdf