CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101896 (2041)

Formula C₁₇H₉F₇N₄O

MW 418.28

InChIKey XZIQSOZOLJJMFN-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.7693

PSA 59.81

MR 85.5352

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.32694

PM7_Total_Energy_ev -6507.87926

PM7_Electronic_Energy_ev -41185.67001

PM7_Dipole_Debye 4.82197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -1.762

PM7_COSMO_Area_square_ang 367.82

PM7_COSMO_Volue_cubic_ang 406.21

PM7_Electron_Affinity_ev 1.762

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -5.5985

PM7_Electronigativity_ev 5.5985

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 4.084869314479343

OPENEYE_Name ~{N}-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-fluoro-pyridine-4-carboxamide

SMILES c1cc(ccc1n2c(cc(n2)C(F)(F)F)C(F)(F)F)NC(=O)c3ccncc3F

Canonical_SMILES O=C(c1ccncc1F)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F

InChI 1/C17H9F7N4O/c18-12-8-25-6-5-11(12)15(29)26-9-1-3-10(4-2-9)28-14(17(22,23)24)7-13(27-28)16(19,20)21/h1-8H,(H,26,29)/f/h26H

InChI_3D 1S/C17H9F7N4O/c18-12-8-25-6-5-11(12)15(29)26-9-1-3-10(4-2-9)28-14(17(22,23)24)7-13(27-28)16(19,20)21/h1-8H,(H,26,29)

AuxInfo 1/1/N:3,4,1,2,5,7,6,8,11,10,9,12,13,14,15,16,17,23,24,25,26,27,28,29,18,21,19,20,22/E:(1,2)(3,4)(19,20,21)(22,23,24)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOFFFFFFFHHHHHHHHH/rB:;d1;s2;;;d5;;s5;s1d2;s3d4;s8d9;s6;d6;s9;s13;s14;s7d8;d13;s10s14s19;s11s15;d15;s12;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s21;/rC:-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;-.8675,.4975,0;1.3676,-7.8028,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5104,0;.866,-2.5,0;.8675,.4975,0;.3676,-7.8016,0;1.6757,-6.8499,0;0,-1,0;-.2187,-8.6117,0;2.6267,-6.5407,0;0,2.0104,0;.0539,-6.8517,0;.866,-6.2604,0;.866,-1.5,0;-.866,-1.5,0;1.7328,-.0038,0;.5914,-9.198,0;-1.0288,-8.0254,0;-.805,-9.4218,0;2.3175,-5.5897,0;2.9359,-7.4917,0;3.5777,-6.2315,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-1.3001,.2469,0;1.6615,-8.2073,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;

Duplicates CHEMBL101896

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101896.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101896.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101896.sdf

Formula	C₁₇H₉F₇N₄O
MW	418.28
InChIKey	XZIQSOZOLJJMFN-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.7693
PSA	59.81
MR	85.5352
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.32694
PM7_Total_Energy_ev	-6507.87926
PM7_Electronic_Energy_ev	-41185.67001
PM7_Dipole_Debye	4.82197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-1.762
PM7_COSMO_Area_square_ang	367.82
PM7_COSMO_Volue_cubic_ang	406.21
PM7_Electron_Affinity_ev	1.762
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-5.5985
PM7_Electronigativity_ev	5.5985
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	4.084869314479343
OPENEYE_Name	~{N}-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-fluoro-pyridine-4-carboxamide
SMILES	c1cc(ccc1n2c(cc(n2)C(F)(F)F)C(F)(F)F)NC(=O)c3ccncc3F
Canonical_SMILES	O=C(c1ccncc1F)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
InChI	1/C17H9F7N4O/c18-12-8-25-6-5-11(12)15(29)26-9-1-3-10(4-2-9)28-14(17(22,23)24)7-13(27-28)16(19,20)21/h1-8H,(H,26,29)/f/h26H
InChI_3D	1S/C17H9F7N4O/c18-12-8-25-6-5-11(12)15(29)26-9-1-3-10(4-2-9)28-14(17(22,23)24)7-13(27-28)16(19,20)21/h1-8H,(H,26,29)
AuxInfo	1/1/N:3,4,1,2,5,7,6,8,11,10,9,12,13,14,15,16,17,23,24,25,26,27,28,29,18,21,19,20,22/E:(1,2)(3,4)(19,20,21)(22,23,24)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOFFFFFFFHHHHHHHHH/rB:;d1;s2;;;d5;;s5;s1d2;s3d4;s8d9;s6;d6;s9;s13;s14;s7d8;d13;s10s14s19;s11s15;d15;s12;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s21;/rC:-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;-.8675,.4975,0;1.3676,-7.8028,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5104,0;.866,-2.5,0;.8675,.4975,0;.3676,-7.8016,0;1.6757,-6.8499,0;0,-1,0;-.2187,-8.6117,0;2.6267,-6.5407,0;0,2.0104,0;.0539,-6.8517,0;.866,-6.2604,0;.866,-1.5,0;-.866,-1.5,0;1.7328,-.0038,0;.5914,-9.198,0;-1.0288,-8.0254,0;-.805,-9.4218,0;2.3175,-5.5897,0;2.9359,-7.4917,0;3.5777,-6.2315,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-1.3001,.2469,0;1.6615,-8.2073,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;
Duplicates	CHEMBL101896
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101896.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101896.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101896.sdf