CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185644 (2527443)

Formula C₁₈H₁₄F₂N₄O

MW 340.33

InChIKey ZSBQCAFIVMPZNI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

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 3.53

logP 3.2888

PSA 59.81

MR 87.4577

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.58831

PM7_Total_Energy_ev -4368.4543

PM7_Electronic_Energy_ev -29973.66307

PM7_Dipole_Debye 4.29233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 345.08

PM7_COSMO_Volue_cubic_ang 383.87

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 3.228154564050115

OPENEYE_Name 1-(2-fluorophenyl)-~{N}-[1-(6-fluoro-3-pyridyl)pyrazol-3-yl]cyclopropanecarboxamide

SMILES c1ccc(c(c1)C2(CC2)C(=O)Nc3ccn(n3)c4ccc(nc4)F)F

Canonical_SMILES Fc1ccc(cn1)n1ccc(n1)NC(=O)C1(CC1)c1ccccc1F

InChI 1/C18H14F2N4O/c19-14-4-2-1-3-13(14)18(8-9-18)17(25)22-16-7-10-24(23-16)12-5-6-15(20)21-11-12/h1-7,10-11H,8-9H2,(H,22,23,25)/f/h22H

InChI_3D 1S/C18H14F2N4O/c19-14-4-2-1-3-13(14)18(8-9-18)17(25)22-16-7-10-24(23-16)12-5-6-15(20)21-11-12/h1-7,10-11H,8-9H2,(H,22,23,25)

AuxInfo 1/1/N:1,2,3,5,4,6,7,16,17,9,8,11,10,12,14,13,15,18,24,25,19,22,20,21,23/E:(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;d3;s4d8;d5s10;s7;s6;;;s16;s10s15s16s17;s8d14;d13;s9s11s20;s13s15;d15;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s22;/rC:7.8737,-2.1922,0;8.5724,-2.9078,0;6.9033,-2.4338,0;;8.2978,-3.8747,0;-.8675,.4975,0;3.3189,-.3429,0;.8675,1.5027,0;2.6488,.4014,0;6.6288,-3.4008,0;.8675,.4975,0;7.3246,-4.1262,0;2.8166,-1.2076,0;-.8675,1.5027,0;4.2182,-2.2251,0;4.9994,-4.8231,0;4.1006,-4.3847,0;4.9306,-3.8236,0;0,2.0104,0;1.8374,-1.0029,0;1.7328,-.0038,0;3.2237,-2.121,0;4.8057,-1.4159,0;7.0515,-5.0881,0;-1.735,2.0001,0;8.0103,-1.7112,0;9.057,-2.7848,0;6.5556,-2.0746,0;0,-.5,0;8.6471,-4.2325,0;-1.3001,.2469,0;3.8162,-.2913,0;1.3012,1.7514,0;2.7533,.8903,0;4.8614,-5.3037,0;5.4966,-4.8757,0;3.753,-4.0253,0;3.8069,-4.7893,0;2.9299,-2.5256,0;

Duplicates CHEMBL5185644

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185644.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185644.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185644.sdf

Formula	C₁₈H₁₄F₂N₄O
MW	340.33
InChIKey	ZSBQCAFIVMPZNI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
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	3.53
logP	3.2888
PSA	59.81
MR	87.4577
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.58831
PM7_Total_Energy_ev	-4368.4543
PM7_Electronic_Energy_ev	-29973.66307
PM7_Dipole_Debye	4.29233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	345.08
PM7_COSMO_Volue_cubic_ang	383.87
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	3.228154564050115
OPENEYE_Name	1-(2-fluorophenyl)-~{N}-[1-(6-fluoro-3-pyridyl)pyrazol-3-yl]cyclopropanecarboxamide
SMILES	c1ccc(c(c1)C2(CC2)C(=O)Nc3ccn(n3)c4ccc(nc4)F)F
Canonical_SMILES	Fc1ccc(cn1)n1ccc(n1)NC(=O)C1(CC1)c1ccccc1F
InChI	1/C18H14F2N4O/c19-14-4-2-1-3-13(14)18(8-9-18)17(25)22-16-7-10-24(23-16)12-5-6-15(20)21-11-12/h1-7,10-11H,8-9H2,(H,22,23,25)/f/h22H
InChI_3D	1S/C18H14F2N4O/c19-14-4-2-1-3-13(14)18(8-9-18)17(25)22-16-7-10-24(23-16)12-5-6-15(20)21-11-12/h1-7,10-11H,8-9H2,(H,22,23,25)
AuxInfo	1/1/N:1,2,3,5,4,6,7,16,17,9,8,11,10,12,14,13,15,18,24,25,19,22,20,21,23/E:(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;d3;s4d8;d5s10;s7;s6;;;s16;s10s15s16s17;s8d14;d13;s9s11s20;s13s15;d15;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s22;/rC:7.8737,-2.1922,0;8.5724,-2.9078,0;6.9033,-2.4338,0;;8.2978,-3.8747,0;-.8675,.4975,0;3.3189,-.3429,0;.8675,1.5027,0;2.6488,.4014,0;6.6288,-3.4008,0;.8675,.4975,0;7.3246,-4.1262,0;2.8166,-1.2076,0;-.8675,1.5027,0;4.2182,-2.2251,0;4.9994,-4.8231,0;4.1006,-4.3847,0;4.9306,-3.8236,0;0,2.0104,0;1.8374,-1.0029,0;1.7328,-.0038,0;3.2237,-2.121,0;4.8057,-1.4159,0;7.0515,-5.0881,0;-1.735,2.0001,0;8.0103,-1.7112,0;9.057,-2.7848,0;6.5556,-2.0746,0;0,-.5,0;8.6471,-4.2325,0;-1.3001,.2469,0;3.8162,-.2913,0;1.3012,1.7514,0;2.7533,.8903,0;4.8614,-5.3037,0;5.4966,-4.8757,0;3.753,-4.0253,0;3.8069,-4.7893,0;2.9299,-2.5256,0;
Duplicates	CHEMBL5185644
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185644.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185644.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185644.sdf