CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193044 (2535502)

Formula C₁₉H₁₃F₂N₅O₂

MW 381.34

InChIKey UFSRPRQLNMUAQU-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.84608

PSA 113.92

MR 96.9776

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.4132

PM7_Total_Energy_ev -4960.14602

PM7_Electronic_Energy_ev -36863.11643

PM7_Dipole_Debye 4.97123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 360.97

PM7_COSMO_Volue_cubic_ang 427.56

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -5.227

PM7_Electronigativity_ev 5.227

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 3.5090584382224503

OPENEYE_Name 4-[[4-amino-6-(2,6-difluoro-4-methoxy-benzoyl)pyrimidin-2-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2nc(cc(n2)N)C(=O)c3c(cc(cc3F)OC)F

Canonical_SMILES COc1cc(F)c(c(c1)F)C(=O)c1cc(N)nc(n1)Nc1ccc(cc1)C#N

InChI 1/C19H13F2N5O2/c1-28-12-6-13(20)17(14(21)7-12)18(27)15-8-16(23)26-19(25-15)24-11-4-2-10(9-22)3-5-11/h2-8H,1H3,(H3,23,24,25,26)/f/h24H,23H2

InChI_3D 1S/C19H13F2N5O2/c1-28-12-6-13(20)17(14(21)7-12)18(27)15-8-16(23)26-19(25-15)24-11-4-2-10(9-22)3-5-11/h2-8H,1H3,(H3,23,24,25,26)

AuxInfo 1/1/N:19,2,3,4,5,6,7,8,1,9,11,12,13,14,15,16,10,18,17,27,28,20,23,24,21,22,25,26/E:(2,3)(4,5)(6,7)(13,14)(20,21)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;;s4d5;d6s7;s6d10;d7s10;d8;s8;;s10s15;;t1;s15d17;d16s17;s16;s11s17;d18;s12s19;s13;s14;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s23;s23;s24;/rC:6.0696,-.5126,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;-1.7467,4.0001,0;-.0116,4.0102,0;;5.205,-.0101,0;-.8704,2.5026,0;3.4668,1.0001,0;-.8851,4.5077,0;-1.7438,3.0001,0;.0002,3.0051,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.762,6.0013,0;6.9341,-1.0151,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.732,1.0001,0;-.8924,5.5077,0;-2.6076,2.4963,0;.8691,2.5102,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-2.1812,4.2476,0;.4192,4.264,0;-.4327,-.2506,0;-2.0089,5.5665,0;-1.5152,6.4362,0;-2.1969,6.2482,0;1.3004,-1.7476,0;.4344,-1.7476,0;2.6037,2.0026,0;

Duplicates CHEMBL5193044

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193044.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193044.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193044.sdf

Formula	C₁₉H₁₃F₂N₅O₂
MW	381.34
InChIKey	UFSRPRQLNMUAQU-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.84608
PSA	113.92
MR	96.9776
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.4132
PM7_Total_Energy_ev	-4960.14602
PM7_Electronic_Energy_ev	-36863.11643
PM7_Dipole_Debye	4.97123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	360.97
PM7_COSMO_Volue_cubic_ang	427.56
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-5.227
PM7_Electronigativity_ev	5.227
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	3.5090584382224503
OPENEYE_Name	4-[[4-amino-6-(2,6-difluoro-4-methoxy-benzoyl)pyrimidin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(cc(n2)N)C(=O)c3c(cc(cc3F)OC)F
Canonical_SMILES	COc1cc(F)c(c(c1)F)C(=O)c1cc(N)nc(n1)Nc1ccc(cc1)C#N
InChI	1/C19H13F2N5O2/c1-28-12-6-13(20)17(14(21)7-12)18(27)15-8-16(23)26-19(25-15)24-11-4-2-10(9-22)3-5-11/h2-8H,1H3,(H3,23,24,25,26)/f/h24H,23H2
InChI_3D	1S/C19H13F2N5O2/c1-28-12-6-13(20)17(14(21)7-12)18(27)15-8-16(23)26-19(25-15)24-11-4-2-10(9-22)3-5-11/h2-8H,1H3,(H3,23,24,25,26)
AuxInfo	1/1/N:19,2,3,4,5,6,7,8,1,9,11,12,13,14,15,16,10,18,17,27,28,20,23,24,21,22,25,26/E:(2,3)(4,5)(6,7)(13,14)(20,21)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;;s4d5;d6s7;s6d10;d7s10;d8;s8;;s10s15;;t1;s15d17;d16s17;s16;s11s17;d18;s12s19;s13;s14;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s23;s23;s24;/rC:6.0696,-.5126,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;-1.7467,4.0001,0;-.0116,4.0102,0;;5.205,-.0101,0;-.8704,2.5026,0;3.4668,1.0001,0;-.8851,4.5077,0;-1.7438,3.0001,0;.0002,3.0051,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.762,6.0013,0;6.9341,-1.0151,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.732,1.0001,0;-.8924,5.5077,0;-2.6076,2.4963,0;.8691,2.5102,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-2.1812,4.2476,0;.4192,4.264,0;-.4327,-.2506,0;-2.0089,5.5665,0;-1.5152,6.4362,0;-2.1969,6.2482,0;1.3004,-1.7476,0;.4344,-1.7476,0;2.6037,2.0026,0;
Duplicates	CHEMBL5193044
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193044.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193044.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193044.sdf