CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193514_p0 (2536017)

Formula C₁₇H₁₄FN₃O₂

MW 311.32

InChIKey QUXXINGRQXPALX-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.5497

PSA 67.01

MR 84.6879

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.15617

PM7_Total_Energy_ev -3890.83181

PM7_Electronic_Energy_ev -25317.90035

PM7_Dipole_Debye 2.79083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 331.39

PM7_COSMO_Volue_cubic_ang 354.22

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.408

PM7_Global_Hardness_ev 3.704

PM7_Global_Softness_ev 0.26997840172786175

PM7_Chemical_Potential_ev -4.766

PM7_Electronigativity_ev 4.766

PM7_Back_Donation_Energy_ev -0.926

PM7_Electrophilicity_ev 3.066246760259179

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

SMILES c1cc(ccc1c2cnc([nH]2)NC(=O)c3ccc(cc3)F)OC

Canonical_SMILES COc1ccc(cc1)c1cnc([nH]1)NC(=O)c1ccc(cc1)F

InChI 1/C17H14FN3O2/c1-23-14-8-4-11(5-9-14)15-10-19-17(20-15)21-16(22)12-2-6-13(18)7-3-12/h2-10H,1H3,(H2,19,20,21,22)/f/h20-21H

InChI_3D 1S/C17H14FN3O2/c1-23-14-8-4-11(5-9-14)15-10-19-17(20-15)21-16(22)12-2-6-13(18)7-3-12/h2-10H,1H3,(H2,19,20,21,22)

AuxInfo 1/1/N:17,3,4,1,2,7,8,5,6,9,10,11,13,12,14,16,15,23,18,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;s9d15;s14s15;s15s16;d16;s12s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s19;s20;/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;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;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;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;.4999,2.0426,0;2.6357,.9246,0;

Duplicates CHEMBL5193514_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193514_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193514_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193514_p0.sdf

Formula	C₁₇H₁₄FN₃O₂
MW	311.32
InChIKey	QUXXINGRQXPALX-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.5497
PSA	67.01
MR	84.6879
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.15617
PM7_Total_Energy_ev	-3890.83181
PM7_Electronic_Energy_ev	-25317.90035
PM7_Dipole_Debye	2.79083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	331.39
PM7_COSMO_Volue_cubic_ang	354.22
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.408
PM7_Global_Hardness_ev	3.704
PM7_Global_Softness_ev	0.26997840172786175
PM7_Chemical_Potential_ev	-4.766
PM7_Electronigativity_ev	4.766
PM7_Back_Donation_Energy_ev	-0.926
PM7_Electrophilicity_ev	3.066246760259179
OPENEYE_Name	4-fluoro-~{N}-[5-(4-methoxyphenyl)-1~{H}-imidazol-2-yl]benzamide
SMILES	c1cc(ccc1c2cnc([nH]2)NC(=O)c3ccc(cc3)F)OC
Canonical_SMILES	COc1ccc(cc1)c1cnc([nH]1)NC(=O)c1ccc(cc1)F
InChI	1/C17H14FN3O2/c1-23-14-8-4-11(5-9-14)15-10-19-17(20-15)21-16(22)12-2-6-13(18)7-3-12/h2-10H,1H3,(H2,19,20,21,22)/f/h20-21H
InChI_3D	1S/C17H14FN3O2/c1-23-14-8-4-11(5-9-14)15-10-19-17(20-15)21-16(22)12-2-6-13(18)7-3-12/h2-10H,1H3,(H2,19,20,21,22)
AuxInfo	1/1/N:17,3,4,1,2,7,8,5,6,9,10,11,13,12,14,16,15,23,18,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;s9d15;s14s15;s15s16;d16;s12s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s19;s20;/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;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;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;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;.4999,2.0426,0;2.6357,.9246,0;
Duplicates	CHEMBL5193514_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193514_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193514_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193514_p0.sdf