CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195021 (108220)

Formula C₁₂H₉FN₂O

MW 216.22

InChIKey WSJKQVNKRSGJES-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.546

PSA 41.99

MR 58.4092

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.18515

PM7_Total_Energy_ev -2728.23415

PM7_Electronic_Energy_ev -14796.06431

PM7_Dipole_Debye 2.71426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 238.37

PM7_COSMO_Volue_cubic_ang 245.48

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 3.3386934857635895

OPENEYE_Name ~{N}-(4-fluorophenyl)pyridine-4-carboxamide

SMILES c1cc(ccc1NC(=O)c2ccncc2)F

Canonical_SMILES Fc1ccc(cc1)NC(=O)c1ccncc1

InChI 1/C12H9FN2O/c13-10-1-3-11(4-2-10)15-12(16)9-5-7-14-8-6-9/h1-8H,(H,15,16)/f/h15H

InChI_3D 1S/C12H9FN2O/c13-10-1-3-11(4-2-10)15-12(16)9-5-7-14-8-6-9/h1-8H,(H,15,16)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,9,11,10,12,16,13,14,15/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:25nCCCCCCCCCCCCNNOFHHHHHHHHH/rB:;d1;s2;;;d5;s6;s5d6;s1d2;s3d4;s9;s7d8;s10s12;d12;s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;/rC:1.7335,-2.9975,0;-.0015,-2.9975,0;1.7335,-4.0027,0;-.0015,-4.0027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-2.5,0;.866,-4.5104,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;.866,-5.5104,0;2.1662,-2.7469,0;-.4341,-2.7469,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;

Duplicates ChEBI195021

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195021.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195021.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195021.sdf

Formula	C₁₂H₉FN₂O
MW	216.22
InChIKey	WSJKQVNKRSGJES-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.546
PSA	41.99
MR	58.4092
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.18515
PM7_Total_Energy_ev	-2728.23415
PM7_Electronic_Energy_ev	-14796.06431
PM7_Dipole_Debye	2.71426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	238.37
PM7_COSMO_Volue_cubic_ang	245.48
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	3.3386934857635895
OPENEYE_Name	~{N}-(4-fluorophenyl)pyridine-4-carboxamide
SMILES	c1cc(ccc1NC(=O)c2ccncc2)F
Canonical_SMILES	Fc1ccc(cc1)NC(=O)c1ccncc1
InChI	1/C12H9FN2O/c13-10-1-3-11(4-2-10)15-12(16)9-5-7-14-8-6-9/h1-8H,(H,15,16)/f/h15H
InChI_3D	1S/C12H9FN2O/c13-10-1-3-11(4-2-10)15-12(16)9-5-7-14-8-6-9/h1-8H,(H,15,16)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,9,11,10,12,16,13,14,15/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:25nCCCCCCCCCCCCNNOFHHHHHHHHH/rB:;d1;s2;;;d5;s6;s5d6;s1d2;s3d4;s9;s7d8;s10s12;d12;s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;/rC:1.7335,-2.9975,0;-.0015,-2.9975,0;1.7335,-4.0027,0;-.0015,-4.0027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-2.5,0;.866,-4.5104,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;.866,-5.5104,0;2.1662,-2.7469,0;-.4341,-2.7469,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;
Duplicates	ChEBI195021
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195021.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195021.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195021.sdf