CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186737 (2528610)

Formula C₂₀H₁₅F₃N₆O

MW 412.38

InChIKey AHICCJKXQBAMBU-KFFIMNMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.7381

PSA 83.87

MR 105.623

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.54317

PM7_Total_Energy_ev -5465.96131

PM7_Electronic_Energy_ev -38885.8761

PM7_Dipole_Debye 3.65496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 407.71

PM7_COSMO_Volue_cubic_ang 445.64

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 3.1935455432456252

OPENEYE_Name 1-(3,5-difluorophenyl)-3-[[4-(4-fluorophenyl)-1-methyl-pyrazolo[5,4-b]pyridin-6-yl]amino]urea

SMILES c1cc(ccc1c2cc(nc3c2cnn3C)NNC(=O)Nc4cc(cc(c4)F)F)F

Canonical_SMILES O=C(Nc1cc(F)cc(c1)F)NNc1cc(c2ccc(cc2)F)c2c(n1)n(C)nc2

InChI 1/C20H15F3N6O/c1-29-19-17(10-24-29)16(11-2-4-12(21)5-3-11)9-18(26-19)27-28-20(30)25-15-7-13(22)6-14(23)8-15/h2-10H,1H3,(H,26,27)(H2,25,28,30)/f/h25,27-28H

InChI_3D 1S/C20H15F3N6O/c1-29-19-17(10-24-29)16(11-2-4-12(21)5-3-11)9-18(26-19)27-28-20(30)25-15-7-13(22)6-14(23)8-15/h2-10H,1H3,(H,26,27)(H2,25,28,30)

AuxInfo 1/1/N:20,1,2,3,4,8,6,7,5,9,11,14,15,16,13,12,10,18,17,19,28,29,30,21,24,22,25,26,23,27/E:(2,3)(4,5)(7,8)(13,14)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s9;s1d2;d5s10s11;d6s7;s3d4;s6d8;d7s8;d10;s5;;;d9;s17d18;s17s20s21;s13s19;s18;s19s25;d19;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s24;s25;s26;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;-5.1969,-1.0143,0;-4.3295,-2.5171,0;-6.0645,-2.517,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;-4.3294,-1.5119,0;.868,3.5183,0;-6.0644,-1.5118,0;-5.197,-3.0247,0;1.736,-1.0071,0;0,-1.0058,0;-2.5974,-1.5094,0;3.0028,-2.2695,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;.868,4.5183,0;-6.9297,-1.0105,0;-5.197,-4.0247,0;-.4321,1.7548,0;2.1681,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;-5.1969,-.5143,0;-3.8957,-2.7658,0;-6.4982,-2.7657,0;2.8483,.7865,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7328,-.5082,0;

Duplicates CHEMBL5186737

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186737.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186737.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186737.sdf

Formula	C₂₀H₁₅F₃N₆O
MW	412.38
InChIKey	AHICCJKXQBAMBU-KFFIMNMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.7381
PSA	83.87
MR	105.623
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.54317
PM7_Total_Energy_ev	-5465.96131
PM7_Electronic_Energy_ev	-38885.8761
PM7_Dipole_Debye	3.65496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	407.71
PM7_COSMO_Volue_cubic_ang	445.64
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	3.1935455432456252
OPENEYE_Name	1-(3,5-difluorophenyl)-3-[[4-(4-fluorophenyl)-1-methyl-pyrazolo[5,4-b]pyridin-6-yl]amino]urea
SMILES	c1cc(ccc1c2cc(nc3c2cnn3C)NNC(=O)Nc4cc(cc(c4)F)F)F
Canonical_SMILES	O=C(Nc1cc(F)cc(c1)F)NNc1cc(c2ccc(cc2)F)c2c(n1)n(C)nc2
InChI	1/C20H15F3N6O/c1-29-19-17(10-24-29)16(11-2-4-12(21)5-3-11)9-18(26-19)27-28-20(30)25-15-7-13(22)6-14(23)8-15/h2-10H,1H3,(H,26,27)(H2,25,28,30)/f/h25,27-28H
InChI_3D	1S/C20H15F3N6O/c1-29-19-17(10-24-29)16(11-2-4-12(21)5-3-11)9-18(26-19)27-28-20(30)25-15-7-13(22)6-14(23)8-15/h2-10H,1H3,(H,26,27)(H2,25,28,30)
AuxInfo	1/1/N:20,1,2,3,4,8,6,7,5,9,11,14,15,16,13,12,10,18,17,19,28,29,30,21,24,22,25,26,23,27/E:(2,3)(4,5)(7,8)(13,14)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s9;s1d2;d5s10s11;d6s7;s3d4;s6d8;d7s8;d10;s5;;;d9;s17d18;s17s20s21;s13s19;s18;s19s25;d19;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s24;s25;s26;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;-5.1969,-1.0143,0;-4.3295,-2.5171,0;-6.0645,-2.517,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;-4.3294,-1.5119,0;.868,3.5183,0;-6.0644,-1.5118,0;-5.197,-3.0247,0;1.736,-1.0071,0;0,-1.0058,0;-2.5974,-1.5094,0;3.0028,-2.2695,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;.868,4.5183,0;-6.9297,-1.0105,0;-5.197,-4.0247,0;-.4321,1.7548,0;2.1681,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;-5.1969,-.5143,0;-3.8957,-2.7658,0;-6.4982,-2.7657,0;2.8483,.7865,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7328,-.5082,0;
Duplicates	CHEMBL5186737
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186737.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186737.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186737.sdf