CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190392 (2532610)

Formula C₁₇H₁₄FN₃O

MW 295.32

InChIKey PFUOHDUVWPJTIF-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.2656

PSA 46.92

MR 82.3217

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.06006

PM7_Total_Energy_ev -3595.0417

PM7_Electronic_Energy_ev -24039.94417

PM7_Dipole_Debye 1.98419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 317.18

PM7_COSMO_Volue_cubic_ang 344.29

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 2.587176944031699

OPENEYE_Name 2-(2-fluorophenyl)-~{N}-(1-phenylpyrazol-3-yl)acetamide

SMILES c1ccc(cc1)n2ccc(n2)NC(=O)Cc3ccccc3F

Canonical_SMILES O=C(Cc1ccccc1F)Nc1ccn(n1)c1ccccc1

InChI 1/C17H14FN3O/c18-15-9-5-4-6-13(15)12-17(22)19-16-10-11-21(20-16)14-7-2-1-3-8-14/h1-11H,12H2,(H,19,20,22)/f/h19H

InChI_3D 1S/C17H14FN3O/c18-15-9-5-4-6-13(15)12-17(22)19-16-10-11-21(20-16)14-7-2-1-3-8-14/h1-11H,12H2,(H,19,20,22)

AuxInfo 1/1/N:1,3,4,2,5,6,7,8,9,10,11,17,12,13,14,15,16,22,20,18,19,21/E:(2,3)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;d6;d7s8;d9s12;s10;;s12s16;d15;s11s13s18;s15s16;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s20;/rC:4.1777,1.8781,0;-5.5989,.8417,0;3.9712,.8996,0;3.4374,2.5504,0;-5.8129,1.8186,0;-4.6477,.5331,0;3.0148,.5903,0;2.4809,2.2411,0;-5.0682,2.4937,0;;1.0015,0,0;-3.9029,1.2082,0;2.2648,1.2595,0;-4.1094,2.1919,0;-.3065,.9518,0;-2.0006,.591,0;-2.9517,.8996,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-3.3685,2.8636,0;4.6534,2.0319,0;-5.9693,.5059,0;4.3428,.565,0;3.5427,3.0392,0;-6.2892,1.9708,0;-4.5428,.0442,0;2.9116,.101,0;2.1108,2.5773,0;-5.1752,2.9821,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.7974,1.3752,0;-3.106,.424,0;-1.3618,1.7495,0;

Duplicates CHEMBL5190392

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190392.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190392.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190392.sdf

Formula	C₁₇H₁₄FN₃O
MW	295.32
InChIKey	PFUOHDUVWPJTIF-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.2656
PSA	46.92
MR	82.3217
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.06006
PM7_Total_Energy_ev	-3595.0417
PM7_Electronic_Energy_ev	-24039.94417
PM7_Dipole_Debye	1.98419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	317.18
PM7_COSMO_Volue_cubic_ang	344.29
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	2.587176944031699
OPENEYE_Name	2-(2-fluorophenyl)-~{N}-(1-phenylpyrazol-3-yl)acetamide
SMILES	c1ccc(cc1)n2ccc(n2)NC(=O)Cc3ccccc3F
Canonical_SMILES	O=C(Cc1ccccc1F)Nc1ccn(n1)c1ccccc1
InChI	1/C17H14FN3O/c18-15-9-5-4-6-13(15)12-17(22)19-16-10-11-21(20-16)14-7-2-1-3-8-14/h1-11H,12H2,(H,19,20,22)/f/h19H
InChI_3D	1S/C17H14FN3O/c18-15-9-5-4-6-13(15)12-17(22)19-16-10-11-21(20-16)14-7-2-1-3-8-14/h1-11H,12H2,(H,19,20,22)
AuxInfo	1/1/N:1,3,4,2,5,6,7,8,9,10,11,17,12,13,14,15,16,22,20,18,19,21/E:(2,3)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;d6;d7s8;d9s12;s10;;s12s16;d15;s11s13s18;s15s16;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s20;/rC:4.1777,1.8781,0;-5.5989,.8417,0;3.9712,.8996,0;3.4374,2.5504,0;-5.8129,1.8186,0;-4.6477,.5331,0;3.0148,.5903,0;2.4809,2.2411,0;-5.0682,2.4937,0;;1.0015,0,0;-3.9029,1.2082,0;2.2648,1.2595,0;-4.1094,2.1919,0;-.3065,.9518,0;-2.0006,.591,0;-2.9517,.8996,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-3.3685,2.8636,0;4.6534,2.0319,0;-5.9693,.5059,0;4.3428,.565,0;3.5427,3.0392,0;-6.2892,1.9708,0;-4.5428,.0442,0;2.9116,.101,0;2.1108,2.5773,0;-5.1752,2.9821,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.7974,1.3752,0;-3.106,.424,0;-1.3618,1.7495,0;
Duplicates	CHEMBL5190392
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190392.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190392.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190392.sdf