CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196399_p7 (2539190)

Formula C₁₇H₁₄F₂N₃O

MW 314.32

InChIKey ABQXYOGAEDFQOP-QKHWQGBONA-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 4.08

logP 3.9048

PSA 49.82

MR 84.0179

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.94454

PM7_Total_Energy_ev -4054.85195

PM7_Electronic_Energy_ev -26169.82862

PM7_Dipole_Debye 1.47611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.859

PM7_LUMO_Energy_ev -4.407

PM7_COSMO_Area_square_ang 325.56

PM7_COSMO_Volue_cubic_ang 354.12

PM7_Electron_Affinity_ev 4.407

PM7_Ionization_Energy_ev 12.859

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -8.633

PM7_Electronigativity_ev 8.633

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 8.81787612399432

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

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

Canonical_SMILES Fc1ccc(cc1)C(=O)Nc1[nH]cc(n1C)c1ccc(cc1)F

InChI 1/C17H13F2N3O/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/fC17H14F2N3O/h20-21H/q+1

InChI_3D 1S/C17H14F2N3O/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:17,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,22,23,18,20,19,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCN+NNOFFHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;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;-2.9548,.8992,0;-2.4193,2.5495,0;5.655,.5344,0;5.1211,2.1852,0;;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;5.8711,1.516,0;-.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;-4.1211,2.1897,0;6.8226,1.8238,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5933,-.2638,0;3.7931,2.2103,0;-3.3252,.5634,0;-2.522,3.0388,0;6.0252,.1982,0;5.2242,2.6744,0;-.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 CHEMBL5196399_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196399_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196399_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196399_p7.sdf

Formula	C₁₇H₁₄F₂N₃O
MW	314.32
InChIKey	ABQXYOGAEDFQOP-QKHWQGBONA-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	4.08
logP	3.9048
PSA	49.82
MR	84.0179
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.94454
PM7_Total_Energy_ev	-4054.85195
PM7_Electronic_Energy_ev	-26169.82862
PM7_Dipole_Debye	1.47611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.859
PM7_LUMO_Energy_ev	-4.407
PM7_COSMO_Area_square_ang	325.56
PM7_COSMO_Volue_cubic_ang	354.12
PM7_Electron_Affinity_ev	4.407
PM7_Ionization_Energy_ev	12.859
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-8.633
PM7_Electronigativity_ev	8.633
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	8.81787612399432
OPENEYE_Name	4-fluoro-~{N}-[5-(4-fluorophenyl)-1-methyl-imidazol-3-ium-2-yl]benzamide
SMILES	c1cc(ccc1c2c[nH+]c(n2C)NC(=O)c3ccc(cc3)F)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)Nc1[nH]cc(n1C)c1ccc(cc1)F
InChI	1/C17H13F2N3O/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/fC17H14F2N3O/h20-21H/q+1
InChI_3D	1S/C17H14F2N3O/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:17,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,22,23,18,20,19,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCN+NNOFFHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;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;-2.9548,.8992,0;-2.4193,2.5495,0;5.655,.5344,0;5.1211,2.1852,0;;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;5.8711,1.516,0;-.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;-4.1211,2.1897,0;6.8226,1.8238,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5933,-.2638,0;3.7931,2.2103,0;-3.3252,.5634,0;-2.522,3.0388,0;6.0252,.1982,0;5.2242,2.6744,0;-.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	CHEMBL5196399_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196399_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196399_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196399_p7.sdf