CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194539 (2537152)

Formula C₁₈H₁₁F₄N₅O

MW 389.32

InChIKey NWZRXYZHUCBGNI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.61778

PSA 83.6

MR 88.5172

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.34626

PM7_Total_Energy_ev -5446.42107

PM7_Electronic_Energy_ev -36278.25071

PM7_Dipole_Debye 7.31688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev -2.056

PM7_COSMO_Area_square_ang 373.93

PM7_COSMO_Volue_cubic_ang 415.48

PM7_Electron_Affinity_ev 2.056

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -5.984

PM7_Electronigativity_ev 5.984

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 4.558077393075356

OPENEYE_Name ~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]-6-fluoro-pyridine-3-carboxamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CNC(=O)c3ccc(nc3)F

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CNC(=O)c1ccc(nc1)F

InChI 1/C18H11F4N5O/c19-16-4-2-12(9-24-16)17(28)25-10-13-5-6-27(26-13)14-3-1-11(8-23)15(7-14)18(20,21)22/h1-7,9H,10H2,(H,25,28)/f/h25H

InChI_3D 1S/C18H11F4N5O/c19-16-4-2-12(9-24-16)17(28)25-10-13-5-6-27(26-13)14-3-1-11(8-23)15(7-14)18(20,21)22/h1-7,9H,10H2,(H,25,28)

AuxInfo 1/1/N:2,3,4,5,6,9,7,1,8,17,10,11,14,13,12,15,16,18,25,26,27,28,19,20,23,21,22,24/E:(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHH/rB:;;d2;d3;;;;d6;s1s2;s3d8;s7d10;s4d7;s6;s5;s11;s14;s12;t1;s8d15;d14;s9s13s21;s16s17;d16;s15;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s23;/rC:9.9037,-.4411,0;8.5018,-1.4558,0;;7.5017,-1.5576,0;-.8675,.4975,0;4.4302,-1.5024,0;7.326,.1685,0;.8675,1.5027,0;5.4094,-1.7125,0;8.9088,-.5423,0;.8675,.4975,0;8.326,.2703,0;6.9088,-.746,0;4.3301,-.5075,0;-.8675,1.5027,0;1.7328,-.0038,0;3.4648,-.0063,0;8.7371,1.1819,0;10.8986,-.3398,0;0,2.0104,0;5.2434,-.0992,0;5.9139,-.8472,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;7.8255,1.593,0;9.6487,.7709,0;9.1481,2.0935,0;8.7949,-1.8608,0;0,-.5,0;7.2982,-2.0143,0;-1.3001,.2469,0;4.0576,-1.8358,0;7.0346,.5748,0;1.3012,1.7514,0;5.6114,-2.1699,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;

Duplicates CHEMBL5194539

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194539.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194539.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194539.sdf

Formula	C₁₈H₁₁F₄N₅O
MW	389.32
InChIKey	NWZRXYZHUCBGNI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.61778
PSA	83.6
MR	88.5172
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.34626
PM7_Total_Energy_ev	-5446.42107
PM7_Electronic_Energy_ev	-36278.25071
PM7_Dipole_Debye	7.31688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	-2.056
PM7_COSMO_Area_square_ang	373.93
PM7_COSMO_Volue_cubic_ang	415.48
PM7_Electron_Affinity_ev	2.056
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-5.984
PM7_Electronigativity_ev	5.984
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	4.558077393075356
OPENEYE_Name	~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]-6-fluoro-pyridine-3-carboxamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CNC(=O)c3ccc(nc3)F
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CNC(=O)c1ccc(nc1)F
InChI	1/C18H11F4N5O/c19-16-4-2-12(9-24-16)17(28)25-10-13-5-6-27(26-13)14-3-1-11(8-23)15(7-14)18(20,21)22/h1-7,9H,10H2,(H,25,28)/f/h25H
InChI_3D	1S/C18H11F4N5O/c19-16-4-2-12(9-24-16)17(28)25-10-13-5-6-27(26-13)14-3-1-11(8-23)15(7-14)18(20,21)22/h1-7,9H,10H2,(H,25,28)
AuxInfo	1/1/N:2,3,4,5,6,9,7,1,8,17,10,11,14,13,12,15,16,18,25,26,27,28,19,20,23,21,22,24/E:(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHH/rB:;;d2;d3;;;;d6;s1s2;s3d8;s7d10;s4d7;s6;s5;s11;s14;s12;t1;s8d15;d14;s9s13s21;s16s17;d16;s15;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s23;/rC:9.9037,-.4411,0;8.5018,-1.4558,0;;7.5017,-1.5576,0;-.8675,.4975,0;4.4302,-1.5024,0;7.326,.1685,0;.8675,1.5027,0;5.4094,-1.7125,0;8.9088,-.5423,0;.8675,.4975,0;8.326,.2703,0;6.9088,-.746,0;4.3301,-.5075,0;-.8675,1.5027,0;1.7328,-.0038,0;3.4648,-.0063,0;8.7371,1.1819,0;10.8986,-.3398,0;0,2.0104,0;5.2434,-.0992,0;5.9139,-.8472,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;7.8255,1.593,0;9.6487,.7709,0;9.1481,2.0935,0;8.7949,-1.8608,0;0,-.5,0;7.2982,-2.0143,0;-1.3001,.2469,0;4.0576,-1.8358,0;7.0346,.5748,0;1.3012,1.7514,0;5.6114,-2.1699,0;3.2142,-.4389,0;3.7155,.4264,0;2.6003,.995,0;
Duplicates	CHEMBL5194539
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194539.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194539.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194539.sdf