CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194508_t0 (2537123)

Formula C₁₂H₈FN₃O

MW 229.21

InChIKey WINXNZODLQNKRJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 2.4603

PSA 42.46

MR 60.5257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.06956

PM7_Total_Energy_ev -2897.54661

PM7_Electronic_Energy_ev -16432.28914

PM7_Dipole_Debye 4.74886

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 239.48

PM7_COSMO_Volue_cubic_ang 250.97

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 3.204100955911042

OPENEYE_Name 2-(4-fluorophenyl)-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium

SMILES c1cc(ccc1c2nc3ccccn3[n+]2[O-])F

Canonical_SMILES Fc1ccc(cc1)c1nc2n(n1O)cccc2

InChI 1/C12H8FN3O/c13-10-6-4-9(5-7-10)12-14-11-3-1-2-8-15(11)16(12)17/h1-8H

InChI_3D 1S/C12H9FN3O/c13-10-6-4-9(5-7-10)12-14-11-3-1-2-8-15(11)16(12)17/h1-8,17H

AuxInfo 1/0/N:10,11,9,1,2,3,4,12,5,6,8,7,17,13,14,15,16/E:(4,5)(6,7)/CRV:16.5/rA:25nCCCCCCCCCCCCNNN+O-FHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d9;s10;d11;s7d8;s8s12;d7s14;s15;s6;s1;s2;s3;s4;s9;s10;s11;s12;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;2.6938,1.3168,0;3.0028,2.2678,0;7.2962,.5024,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;

Duplicates CHEMBL5194508_t0;CHEMBL5194508_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194508_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194508_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194508_t0.sdf

Formula	C₁₂H₈FN₃O
MW	229.21
InChIKey	WINXNZODLQNKRJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	2.4603
PSA	42.46
MR	60.5257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.06956
PM7_Total_Energy_ev	-2897.54661
PM7_Electronic_Energy_ev	-16432.28914
PM7_Dipole_Debye	4.74886
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	239.48
PM7_COSMO_Volue_cubic_ang	250.97
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	3.204100955911042
OPENEYE_Name	2-(4-fluorophenyl)-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium
SMILES	c1cc(ccc1c2nc3ccccn3[n+]2[O-])F
Canonical_SMILES	Fc1ccc(cc1)c1nc2n(n1O)cccc2
InChI	1/C12H8FN3O/c13-10-6-4-9(5-7-10)12-14-11-3-1-2-8-15(11)16(12)17/h1-8H
InChI_3D	1S/C12H9FN3O/c13-10-6-4-9(5-7-10)12-14-11-3-1-2-8-15(11)16(12)17/h1-8,17H
AuxInfo	1/0/N:10,11,9,1,2,3,4,12,5,6,8,7,17,13,14,15,16/E:(4,5)(6,7)/CRV:16.5/rA:25nCCCCCCCCCCCCNNN+O-FHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d9;s10;d11;s7d8;s8s12;d7s14;s15;s6;s1;s2;s3;s4;s9;s10;s11;s12;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;2.6938,1.3168,0;3.0028,2.2678,0;7.2962,.5024,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;
Duplicates	CHEMBL5194508_t0;CHEMBL5194508_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194508_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194508_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194508_t0.sdf