CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190417 (2532639)

Formula C₁₈H₁₄F₂N₄O

MW 340.33

InChIKey IWADIHXXSUTCSA-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 3.16

logP 3.2888

PSA 59.81

MR 87.4577

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.96367

PM7_Total_Energy_ev -4368.49174

PM7_Electronic_Energy_ev -29568.1318

PM7_Dipole_Debye 1.7772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 349.74

PM7_COSMO_Volue_cubic_ang 385.24

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 3.417889359938799

OPENEYE_Name 1-(3-fluorophenyl)-~{N}-[1-(5-fluoro-3-pyridyl)pyrazol-3-yl]cyclopropanecarboxamide

SMILES c1cc(cc(c1)F)C2(CC2)C(=O)Nc3ccn(n3)c4cc(cnc4)F

Canonical_SMILES Fc1cccc(c1)C1(CC1)C(=O)Nc1ccn(n1)c1cncc(c1)F

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

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

AuxInfo 1/1/N:1,2,3,4,16,17,9,5,6,8,7,10,12,13,11,14,15,18,24,25,19,22,20,21,23/E:(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s2d5;d6s7;d3s5;s6d8;s4;;;s16;s10s15s16s17;d7s8;d14;s9s11s20;s14s15;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s22;/rC:-8.3621,-3.7675,0;-8.0847,-2.8067,0;-7.663,-4.4898,0;-2.8161,-1.2109,0;-6.4163,-3.2832,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.8371,-.9999,0;-7.1153,-2.5609,0;-.8675,.4975,0;-6.6866,-4.2513,0;.8675,.4975,0;-3.3162,-.3451,0;-4.8962,-1.0547,0;-7.5385,-.4399,0;-6.7111,.1217,0;-6.6372,-.8775,0;0,2.0104,0;-2.6515,.4026,0;-1.7328,-.0038,0;-4.3111,-.2438,0;-4.4865,-1.9669,0;-5.9911,-4.9699,0;1.7328,-.0038,0;-8.8473,-3.8883,0;-8.4324,-2.4474,0;-7.8017,-4.9702,0;-3.0187,-1.668,0;-5.9316,-3.1603,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4649,-1.3338,0;-7.8868,-.0811,0;-7.8315,-.845,0;-6.2264,.2444,0;-6.916,.5778,0;-4.516,.2123,0;

Duplicates CHEMBL5190417

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190417.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190417.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190417.sdf

Formula	C₁₈H₁₄F₂N₄O
MW	340.33
InChIKey	IWADIHXXSUTCSA-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	3.16
logP	3.2888
PSA	59.81
MR	87.4577
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.96367
PM7_Total_Energy_ev	-4368.49174
PM7_Electronic_Energy_ev	-29568.1318
PM7_Dipole_Debye	1.7772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	349.74
PM7_COSMO_Volue_cubic_ang	385.24
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	3.417889359938799
OPENEYE_Name	1-(3-fluorophenyl)-~{N}-[1-(5-fluoro-3-pyridyl)pyrazol-3-yl]cyclopropanecarboxamide
SMILES	c1cc(cc(c1)F)C2(CC2)C(=O)Nc3ccn(n3)c4cc(cnc4)F
Canonical_SMILES	Fc1cccc(c1)C1(CC1)C(=O)Nc1ccn(n1)c1cncc(c1)F
InChI	1/C18H14F2N4O/c19-13-3-1-2-12(8-13)18(5-6-18)17(25)22-16-4-7-24(23-16)15-9-14(20)10-21-11-15/h1-4,7-11H,5-6H2,(H,22,23,25)/f/h22H
InChI_3D	1S/C18H14F2N4O/c19-13-3-1-2-12(8-13)18(5-6-18)17(25)22-16-4-7-24(23-16)15-9-14(20)10-21-11-15/h1-4,7-11H,5-6H2,(H,22,23,25)
AuxInfo	1/1/N:1,2,3,4,16,17,9,5,6,8,7,10,12,13,11,14,15,18,24,25,19,22,20,21,23/E:(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s2d5;d6s7;d3s5;s6d8;s4;;;s16;s10s15s16s17;d7s8;d14;s9s11s20;s14s15;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s22;/rC:-8.3621,-3.7675,0;-8.0847,-2.8067,0;-7.663,-4.4898,0;-2.8161,-1.2109,0;-6.4163,-3.2832,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.8371,-.9999,0;-7.1153,-2.5609,0;-.8675,.4975,0;-6.6866,-4.2513,0;.8675,.4975,0;-3.3162,-.3451,0;-4.8962,-1.0547,0;-7.5385,-.4399,0;-6.7111,.1217,0;-6.6372,-.8775,0;0,2.0104,0;-2.6515,.4026,0;-1.7328,-.0038,0;-4.3111,-.2438,0;-4.4865,-1.9669,0;-5.9911,-4.9699,0;1.7328,-.0038,0;-8.8473,-3.8883,0;-8.4324,-2.4474,0;-7.8017,-4.9702,0;-3.0187,-1.668,0;-5.9316,-3.1603,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4649,-1.3338,0;-7.8868,-.0811,0;-7.8315,-.845,0;-6.2264,.2444,0;-6.916,.5778,0;-4.516,.2123,0;
Duplicates	CHEMBL5190417
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190417.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190417.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190417.sdf