CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192522_p7 (2534913)

Formula C₁₈H₁₇FN₃O₂

MW 326.35

InChIKey WXFQAOQVXWMJAV-SXJSEOPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 3.7743

PSA 59.05

MR 90.5519

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.64783

PM7_Total_Energy_ev -4047.71462

PM7_Electronic_Energy_ev -27899.41274

PM7_Dipole_Debye 8.14308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.713

PM7_LUMO_Energy_ev -4.21

PM7_COSMO_Area_square_ang 350.62

PM7_COSMO_Volue_cubic_ang 380.41

PM7_Electron_Affinity_ev 4.21

PM7_Ionization_Energy_ev 11.713

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -7.9615

PM7_Electronigativity_ev 7.9615

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 8.448018425962948

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

SMILES c1cc(ccc1c2cn(c([nH+]2)NC(=O)c3ccc(cc3)F)C)OC

Canonical_SMILES COc1ccc(cc1)c1cn(c([nH]1)NC(=O)c1ccc(cc1)F)C

InChI 1/C18H16FN3O2/c1-22-11-16(12-5-9-15(24-2)10-6-12)20-18(22)21-17(23)13-3-7-14(19)8-4-13/h3-11H,1-2H3,(H,20,21,23)/p+1/fC18H17FN3O2/h20-21H/q+1

InChI_3D 1S/C18H17FN3O2/c1-22-11-16(12-5-9-15(24-2)10-6-12)20-18(22)21-17(23)13-3-7-14(19)8-4-13/h3-11,20H,1-2H3,(H,21,23)

AuxInfo 1/1/N:17,18,3,4,1,2,7,8,5,6,9,10,11,13,12,14,16,15,24,19,21,20,22,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;;s14d15;s9s15s17;s15s16;d16;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s21;s19;/rC:-1.9986,.589,0;-1.4631,2.2392,0;3.6316,3.5238,0;4.1656,1.873,0;-2.9548,.8992,0;-2.4193,2.5495,0;4.588,3.8331,0;5.122,2.1823,0;;-1.2577,1.2606,0;3.4252,2.5453,0;-3.1699,1.8811,0;5.3381,3.164,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;1.5883,-.8097,0;-4.864,1.5203,0;.5007,1.5426,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;-4.1211,2.1897,0;6.2895,3.4717,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.26,3.8583,0;4.0603,1.3842,0;-3.3252,.5634,0;-2.522,3.0388,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;2.6357,.9246,0;.4999,2.0426,0;

Duplicates CHEMBL5192522_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192522_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192522_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192522_p7.sdf

Formula	C₁₈H₁₇FN₃O₂
MW	326.35
InChIKey	WXFQAOQVXWMJAV-SXJSEOPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	3.7743
PSA	59.05
MR	90.5519
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.64783
PM7_Total_Energy_ev	-4047.71462
PM7_Electronic_Energy_ev	-27899.41274
PM7_Dipole_Debye	8.14308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.713
PM7_LUMO_Energy_ev	-4.21
PM7_COSMO_Area_square_ang	350.62
PM7_COSMO_Volue_cubic_ang	380.41
PM7_Electron_Affinity_ev	4.21
PM7_Ionization_Energy_ev	11.713
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-7.9615
PM7_Electronigativity_ev	7.9615
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	8.448018425962948
OPENEYE_Name	4-fluoro-~{N}-[4-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]benzamide
SMILES	c1cc(ccc1c2cn(c([nH+]2)NC(=O)c3ccc(cc3)F)C)OC
Canonical_SMILES	COc1ccc(cc1)c1cn(c([nH]1)NC(=O)c1ccc(cc1)F)C
InChI	1/C18H16FN3O2/c1-22-11-16(12-5-9-15(24-2)10-6-12)20-18(22)21-17(23)13-3-7-14(19)8-4-13/h3-11H,1-2H3,(H,20,21,23)/p+1/fC18H17FN3O2/h20-21H/q+1
InChI_3D	1S/C18H17FN3O2/c1-22-11-16(12-5-9-15(24-2)10-6-12)20-18(22)21-17(23)13-3-7-14(19)8-4-13/h3-11,20H,1-2H3,(H,21,23)
AuxInfo	1/1/N:17,18,3,4,1,2,7,8,5,6,9,10,11,13,12,14,16,15,24,19,21,20,22,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;;s14d15;s9s15s17;s15s16;d16;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s21;s19;/rC:-1.9986,.589,0;-1.4631,2.2392,0;3.6316,3.5238,0;4.1656,1.873,0;-2.9548,.8992,0;-2.4193,2.5495,0;4.588,3.8331,0;5.122,2.1823,0;;-1.2577,1.2606,0;3.4252,2.5453,0;-3.1699,1.8811,0;5.3381,3.164,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;1.5883,-.8097,0;-4.864,1.5203,0;.5007,1.5426,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;-4.1211,2.1897,0;6.2895,3.4717,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.26,3.8583,0;4.0603,1.3842,0;-3.3252,.5634,0;-2.522,3.0388,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;2.6357,.9246,0;.4999,2.0426,0;
Duplicates	CHEMBL5192522_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192522_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192522_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192522_p7.sdf