CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189776_p0_t1 (2531895)

Formula C₁₆H₁₃FN₃O

MW 282.3

InChIKey JMLHGSHBZHMSHE-CDPKOYPHNA-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 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 2.6053

PSA 65.31

MR 87.2934

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.97932

PM7_Total_Energy_ev -3451.33331

PM7_Electronic_Energy_ev -22573.62392

PM7_Dipole_Debye 9.1609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.631

PM7_LUMO_Energy_ev -6.479

PM7_COSMO_Area_square_ang 301.78

PM7_COSMO_Volue_cubic_ang 327.39

PM7_Electron_Affinity_ev 6.479

PM7_Ionization_Energy_ev 12.631

PM7_Energy_Gap_ev 6.152

PM7_Global_Hardness_ev 3.076

PM7_Global_Softness_ev 0.3250975292587776

PM7_Chemical_Potential_ev -9.555

PM7_Electronigativity_ev 9.555

PM7_Back_Donation_Energy_ev -0.769

PM7_Electrophilicity_ev 14.840381176853056

OPENEYE_Name (~{Z})-[4-[(3-fluorophenyl)methyl]-5-oxo-imidazol-2-ylidene]-phenyl-ammonium

SMILES c1ccc(cc1)[NH+]=C2N=C(C(=O)N2)Cc3cccc(c3)F

Canonical_SMILES Fc1cccc(c1)CC1=N/C(=[NH]c2ccccc2)/NC1=O

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/h1-9H,10H2,(H,18,20,21)/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/h1-9,18H,10H2,(H,20,21)/b18-16+

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:34nCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s13;;s10s13;d13s15;s14s15;s11w15;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s18;s19;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-1.3589,-3.342,0;-.7735,-2.5312,0;2.8023,-.3946,0;3.965,.8932,0;-2.3586,-3.237,0;-2.1774,-1.5115,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.7729,-2.3213,0;;-.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;-3.7675,-2.2169,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-1.1548,-3.7984,0;-.2762,-2.5834,0;2.3271,-.5499,0;4.071,1.3819,0;-2.6512,-3.6425,0;-2.3795,-1.0542,0;-.993,-.5138,0;-.1847,-1.1027,0;.4999,2.0426,0;2.3692,1.7486,0;

Duplicates CHEMBL5189776_p0_t1;CHEMBL5189776_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189776_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189776_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189776_p0_t1.sdf

Formula	C₁₆H₁₃FN₃O
MW	282.3
InChIKey	JMLHGSHBZHMSHE-CDPKOYPHNA-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	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	2.6053
PSA	65.31
MR	87.2934
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.97932
PM7_Total_Energy_ev	-3451.33331
PM7_Electronic_Energy_ev	-22573.62392
PM7_Dipole_Debye	9.1609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.631
PM7_LUMO_Energy_ev	-6.479
PM7_COSMO_Area_square_ang	301.78
PM7_COSMO_Volue_cubic_ang	327.39
PM7_Electron_Affinity_ev	6.479
PM7_Ionization_Energy_ev	12.631
PM7_Energy_Gap_ev	6.152
PM7_Global_Hardness_ev	3.076
PM7_Global_Softness_ev	0.3250975292587776
PM7_Chemical_Potential_ev	-9.555
PM7_Electronigativity_ev	9.555
PM7_Back_Donation_Energy_ev	-0.769
PM7_Electrophilicity_ev	14.840381176853056
OPENEYE_Name	(~{Z})-[4-[(3-fluorophenyl)methyl]-5-oxo-imidazol-2-ylidene]-phenyl-ammonium
SMILES	c1ccc(cc1)[NH+]=C2N=C(C(=O)N2)Cc3cccc(c3)F
Canonical_SMILES	Fc1cccc(c1)CC1=N/C(=[NH]c2ccccc2)/NC1=O
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/h1-9H,10H2,(H,18,20,21)/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/h1-9,18H,10H2,(H,20,21)/b18-16+
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:34nCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s13;;s10s13;d13s15;s14s15;s11w15;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s18;s19;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-1.3589,-3.342,0;-.7735,-2.5312,0;2.8023,-.3946,0;3.965,.8932,0;-2.3586,-3.237,0;-2.1774,-1.5115,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.7729,-2.3213,0;;-.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;-3.7675,-2.2169,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-1.1548,-3.7984,0;-.2762,-2.5834,0;2.3271,-.5499,0;4.071,1.3819,0;-2.6512,-3.6425,0;-2.3795,-1.0542,0;-.993,-.5138,0;-.1847,-1.1027,0;.4999,2.0426,0;2.3692,1.7486,0;
Duplicates	CHEMBL5189776_p0_t1;CHEMBL5189776_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189776_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189776_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189776_p0_t1.sdf