CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192522_p0 (2534912)

Formula C₁₈H₁₆FN₃O₂

MW 325.34

InChIKey WXFQAOQVXWMJAV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.5601

PSA 56.15

MR 89.5892

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.84049

PM7_Total_Energy_ev -4040.09588

PM7_Electronic_Energy_ev -27442.32861

PM7_Dipole_Debye 7.46148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.226

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 349.69

PM7_COSMO_Volue_cubic_ang 379.03

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 8.226

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 2.737802482842148

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

SMILES c1cc(ccc1c2cn(c(n2)NC(=O)c3ccc(cc3)F)C)OC

Canonical_SMILES COc1ccc(cc1)c1cn(c(n1)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)/f/h21H

InChI_3D 1S/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)

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:40nCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHH/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;/rC:.1258,-2.6731,0;-1.2765,-1.6514,0;5.0051,-.7269,0;4.4712,.9239,0;-.4661,-3.4855,0;-1.8684,-2.4638,0;5.9615,-.4175,0;5.4276,1.2332,0;;-.2824,-1.7601,0;4.2648,-.0546,0;-1.4662,-3.385,0;6.1776,.5641,0;.3065,-.9519,0;1.6196,0,0;3.3133,-.3624,0;.8057,1.5907,0;-1.6495,-5.1073,0;1.3079,-.9519,0;.8072,.5907,0;2.5711,.3078,0;3.1041,-1.3402,0;-2.0551,-4.1933,0;7.1291,.8719,0;.6231,-2.7253,0;-1.4786,-1.1941,0;4.8998,-1.2157,0;4.0996,1.2584,0;-.262,-3.942,0;-2.3654,-2.4094,0;6.3317,-.7537,0;5.5307,1.7225,0;-.4756,.1543,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-2.1066,-5.3101,0;-1.1925,-4.9046,0;-1.4468,-5.5644,0;2.6757,.7967,0;

Duplicates CHEMBL5192522_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192522_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192522_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192522_p0.sdf

Formula	C₁₈H₁₆FN₃O₂
MW	325.34
InChIKey	WXFQAOQVXWMJAV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.5601
PSA	56.15
MR	89.5892
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.84049
PM7_Total_Energy_ev	-4040.09588
PM7_Electronic_Energy_ev	-27442.32861
PM7_Dipole_Debye	7.46148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.226
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	349.69
PM7_COSMO_Volue_cubic_ang	379.03
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	8.226
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	2.737802482842148
OPENEYE_Name	4-fluoro-~{N}-[4-(4-methoxyphenyl)-1-methyl-imidazol-2-yl]benzamide
SMILES	c1cc(ccc1c2cn(c(n2)NC(=O)c3ccc(cc3)F)C)OC
Canonical_SMILES	COc1ccc(cc1)c1cn(c(n1)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)/f/h21H
InChI_3D	1S/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)
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:40nCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHH/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;/rC:.1258,-2.6731,0;-1.2765,-1.6514,0;5.0051,-.7269,0;4.4712,.9239,0;-.4661,-3.4855,0;-1.8684,-2.4638,0;5.9615,-.4175,0;5.4276,1.2332,0;;-.2824,-1.7601,0;4.2648,-.0546,0;-1.4662,-3.385,0;6.1776,.5641,0;.3065,-.9519,0;1.6196,0,0;3.3133,-.3624,0;.8057,1.5907,0;-1.6495,-5.1073,0;1.3079,-.9519,0;.8072,.5907,0;2.5711,.3078,0;3.1041,-1.3402,0;-2.0551,-4.1933,0;7.1291,.8719,0;.6231,-2.7253,0;-1.4786,-1.1941,0;4.8998,-1.2157,0;4.0996,1.2584,0;-.262,-3.942,0;-2.3654,-2.4094,0;6.3317,-.7537,0;5.5307,1.7225,0;-.4756,.1543,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-2.1066,-5.3101,0;-1.1925,-4.9046,0;-1.4468,-5.5644,0;2.6757,.7967,0;
Duplicates	CHEMBL5192522_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192522_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192522_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192522_p0.sdf