CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189776_p7_t0 (2531896)

Formula C₁₆H₁₃FN₃O

MW 282.3

InChIKey SIELUZOJBTTXGH-QRMBLJMJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 2.4875

PSA 60.68

MR 80.5491

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.42253

PM7_Total_Energy_ev -3452.40315

PM7_Electronic_Energy_ev -22940.70699

PM7_Dipole_Debye 6.82851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.889

PM7_LUMO_Energy_ev -5.304

PM7_COSMO_Area_square_ang 298.17

PM7_COSMO_Volue_cubic_ang 331.18

PM7_Electron_Affinity_ev 5.304

PM7_Ionization_Energy_ev 12.889

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -9.0965

PM7_Electronigativity_ev 9.0965

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 10.909203988134475

OPENEYE_Name (4~{Z})-2-anilino-4-[(3-fluorophenyl)methylene]-1~{H}-imidazol-3-ium-5-one

SMILES c1ccc(cc1)NC2=[NH+]C(=Cc3cccc(c3)F)C(=O)N2

Canonical_SMILES Fc1cccc(c1)/C=c/1[nH]c([nH]c1=O)Nc1ccccc1

InChI 1/C16H12FN3O/c17-12-6-4-5-11(9-12)10-14-15(21)20-16(19-14)18-13-7-2-1-3-8-13/h1-10H,(H2,18,19,20,21)/p+1/fC16H13FN3O/h18-20H/q+1

InChI_3D 1S/C16H13FN3O/c17-12-6-4-5-11(9-12)10-14-15(21)20-16(19-14)18-13-7-2-1-3-8-13/h1-10,18-19H,(H,20,21)/b14-10-

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,16,10,12,11,13,14,15,21,19,17,18,20/E:(2,3)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCN+NNOFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s13;;s10w13;s13d15;s14s15;s11s15;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s19;s17;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.3695,-3.4473,0;-.771,-2.5314,0;2.8023,-.3946,0;3.965,.8932,0;.6299,-3.5552,0;.8161,-1.8302,0;-.1833,-1.7223,0;3.0068,.5895,0;1.2278,-2.7471,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;2.222,-2.8544,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-.6651,-3.8506,0;-1.2682,-2.4778,0;2.3271,-.5499,0;4.071,1.3819,0;.8307,-4.0131,0;1.1099,-1.4256,0;-1.086,-.7553,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL5189776_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189776_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189776_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189776_p7_t0.sdf

Formula	C₁₆H₁₃FN₃O
MW	282.3
InChIKey	SIELUZOJBTTXGH-QRMBLJMJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	2.4875
PSA	60.68
MR	80.5491
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.42253
PM7_Total_Energy_ev	-3452.40315
PM7_Electronic_Energy_ev	-22940.70699
PM7_Dipole_Debye	6.82851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.889
PM7_LUMO_Energy_ev	-5.304
PM7_COSMO_Area_square_ang	298.17
PM7_COSMO_Volue_cubic_ang	331.18
PM7_Electron_Affinity_ev	5.304
PM7_Ionization_Energy_ev	12.889
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-9.0965
PM7_Electronigativity_ev	9.0965
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	10.909203988134475
OPENEYE_Name	(4~{Z})-2-anilino-4-[(3-fluorophenyl)methylene]-1~{H}-imidazol-3-ium-5-one
SMILES	c1ccc(cc1)NC2=[NH+]C(=Cc3cccc(c3)F)C(=O)N2
Canonical_SMILES	Fc1cccc(c1)/C=c/1[nH]c([nH]c1=O)Nc1ccccc1
InChI	1/C16H12FN3O/c17-12-6-4-5-11(9-12)10-14-15(21)20-16(19-14)18-13-7-2-1-3-8-13/h1-10H,(H2,18,19,20,21)/p+1/fC16H13FN3O/h18-20H/q+1
InChI_3D	1S/C16H13FN3O/c17-12-6-4-5-11(9-12)10-14-15(21)20-16(19-14)18-13-7-2-1-3-8-13/h1-10,18-19H,(H,20,21)/b14-10-
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,16,10,12,11,13,14,15,21,19,17,18,20/E:(2,3)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCN+NNOFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s13;;s10w13;s13d15;s14s15;s11s15;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s19;s17;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.3695,-3.4473,0;-.771,-2.5314,0;2.8023,-.3946,0;3.965,.8932,0;.6299,-3.5552,0;.8161,-1.8302,0;-.1833,-1.7223,0;3.0068,.5895,0;1.2278,-2.7471,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;2.222,-2.8544,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-.6651,-3.8506,0;-1.2682,-2.4778,0;2.3271,-.5499,0;4.071,1.3819,0;.8307,-4.0131,0;1.1099,-1.4256,0;-1.086,-.7553,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL5189776_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189776_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189776_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189776_p7_t0.sdf