CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193554 (2536056)

Formula C₁₇H₁₄FN₃O

MW 295.32

InChIKey OOGOJDWKUDRHQU-UYBDAZJANA-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 3.09

logP 3.2656

PSA 46.92

MR 82.3217

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.55124

PM7_Total_Energy_ev -3595.01987

PM7_Electronic_Energy_ev -23940.22792

PM7_Dipole_Debye 4.89607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 317.27

PM7_COSMO_Volue_cubic_ang 345.18

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 2.5884271016311167

OPENEYE_Name 2-(2-fluorophenyl)-~{N}-(1-phenylpyrazol-4-yl)acetamide

SMILES c1ccc(cc1)n2cc(cn2)NC(=O)Cc3ccccc3F

Canonical_SMILES O=C(Cc1ccccc1F)Nc1cnn(c1)c1ccccc1

InChI 1/C17H14FN3O/c18-16-9-5-4-6-13(16)10-17(22)20-14-11-19-21(12-14)15-7-2-1-3-8-15/h1-9,11-12H,10H2,(H,20,22)/f/h20H

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

AuxInfo 1/1/N:1,3,4,2,5,6,7,8,9,17,10,11,12,14,13,15,16,22,18,20,19,21/E:(2,3)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d6;d7s8;s10d11;d9s12;;s12s16;d10;s11s13s18;s14s16;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s20;/rC:4.1777,1.8781,0;-1.5395,-5.0647,0;3.9712,.8996,0;3.4374,2.5504,0;-2.5345,-4.9647,0;-.9506,-4.2564,0;3.0148,.5903,0;2.4809,2.2411,0;-2.9448,-4.0471,0;-.3065,.9518,0;1.0015,0,0;-1.361,-3.3388,0;2.2648,1.2595,0;;-2.3602,-3.2295,0;-.1833,-1.7223,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;.8111,-1.8282,0;-2.7684,-2.3166,0;4.6534,2.0319,0;-1.3354,-5.5212,0;4.3428,.565,0;3.5427,3.0392,0;-2.8271,-5.3701,0;-.4534,-4.3086,0;2.9116,.101,0;2.1108,2.5773,0;-3.4423,-3.9971,0;-.7821,1.1061,0;1.2949,-.4049,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.086,-.7553,0;

Duplicates CHEMBL5193554

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193554.sdf

Formula	C₁₇H₁₄FN₃O
MW	295.32
InChIKey	OOGOJDWKUDRHQU-UYBDAZJANA-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	3.09
logP	3.2656
PSA	46.92
MR	82.3217
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.55124
PM7_Total_Energy_ev	-3595.01987
PM7_Electronic_Energy_ev	-23940.22792
PM7_Dipole_Debye	4.89607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	317.27
PM7_COSMO_Volue_cubic_ang	345.18
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	2.5884271016311167
OPENEYE_Name	2-(2-fluorophenyl)-~{N}-(1-phenylpyrazol-4-yl)acetamide
SMILES	c1ccc(cc1)n2cc(cn2)NC(=O)Cc3ccccc3F
Canonical_SMILES	O=C(Cc1ccccc1F)Nc1cnn(c1)c1ccccc1
InChI	1/C17H14FN3O/c18-16-9-5-4-6-13(16)10-17(22)20-14-11-19-21(12-14)15-7-2-1-3-8-15/h1-9,11-12H,10H2,(H,20,22)/f/h20H
InChI_3D	1S/C17H14FN3O/c18-16-9-5-4-6-13(16)10-17(22)20-14-11-19-21(12-14)15-7-2-1-3-8-15/h1-9,11-12H,10H2,(H,20,22)
AuxInfo	1/1/N:1,3,4,2,5,6,7,8,9,17,10,11,12,14,13,15,16,22,18,20,19,21/E:(2,3)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d6;d7s8;s10d11;d9s12;;s12s16;d10;s11s13s18;s14s16;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s20;/rC:4.1777,1.8781,0;-1.5395,-5.0647,0;3.9712,.8996,0;3.4374,2.5504,0;-2.5345,-4.9647,0;-.9506,-4.2564,0;3.0148,.5903,0;2.4809,2.2411,0;-2.9448,-4.0471,0;-.3065,.9518,0;1.0015,0,0;-1.361,-3.3388,0;2.2648,1.2595,0;;-2.3602,-3.2295,0;-.1833,-1.7223,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;.8111,-1.8282,0;-2.7684,-2.3166,0;4.6534,2.0319,0;-1.3354,-5.5212,0;4.3428,.565,0;3.5427,3.0392,0;-2.8271,-5.3701,0;-.4534,-4.3086,0;2.9116,.101,0;2.1108,2.5773,0;-3.4423,-3.9971,0;-.7821,1.1061,0;1.2949,-.4049,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.086,-.7553,0;
Duplicates	CHEMBL5193554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193554.sdf