CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187903 (2529845)

Formula C₁₆H₁₃F₃N₈

MW 374.33

InChIKey NJHSMKLVWAZXOI-AUALMUPANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.3034

PSA 107.2

MR 92.0058

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.42068

PM7_Total_Energy_ev -5024.34952

PM7_Electronic_Energy_ev -34831.51996

PM7_Dipole_Debye 5.48288

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 363.95

PM7_COSMO_Volue_cubic_ang 394.47

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 2.977330452920143

OPENEYE_Name ~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-~{N}6-[(2,4,6-trifluorophenyl)methyl]-1~{H}-pyrazolo[5,4-d]pyrimidine-4,6-diamine

SMILES c1c(cc(c(c1F)CNc2nc3c(cn[nH]3)c(n2)Nc4cc([nH]n4)C)F)F

Canonical_SMILES Cc1[nH]nc(c1)Nc1nc(NCc2c(F)cc(cc2F)F)nc2c1cn[nH]2

InChI 1/C16H13F3N8/c1-7-2-13(26-25-7)22-14-10-6-21-27-15(10)24-16(23-14)20-5-9-11(18)3-8(17)4-12(9)19/h2-4,6H,5H2,1H3,(H4,20,21,22,23,24,25,26,27)/f/h20,22,25,27H

InChI_3D 1S/C16H13F3N8/c1-7-2-13(26-25-7)22-14-10-6-21-27-15(10)24-16(23-14)20-5-9-11(18)3-8(17)4-12(9)19/h2-4,6H,5H2,1H3,(H4,20,21,22,23,24,25,26,27)

AuxInfo 1/1/N:15,3,1,2,16,4,10,7,6,5,8,9,12,13,11,14,25,26,27,24,17,23,19,18,21,20,22/E:(3,4)(11,12)(18,19)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNNNFFFHHHHHHHHHHHHH/rB:;;;s4;;d1s2;s1d6;d2s6;d3;d5;s3;s5;;s10;s6;d4;s11d14;d13s14;d12;s10s20;s11s17;s12s13;s14s16;s7;s8;s9;s1;s2;s3;s4;s15;s15;s15;s16;s16;s21;s22;s23;s24;/rC:-.8564,-5.5137,0;-2.5915,-5.5212,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-1.7188,-6.02,0;-.8578,-4.5137,0;-2.6018,-4.5161,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-2.3523,3.6176,0;-1.7319,-3.0149,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.713,-7.02,0;.0068,-4.0112,0;-3.47,-4.0199,0;-.4223,-5.7619,0;-3.0226,-5.7744,0;-.5954,2.8287,0;1.9803,.2786,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-2.9476,1.7861,0;1.9803,-2.3018,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL5187903

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187903.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187903.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187903.sdf

Formula	C₁₆H₁₃F₃N₈
MW	374.33
InChIKey	NJHSMKLVWAZXOI-AUALMUPANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.3034
PSA	107.2
MR	92.0058
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.42068
PM7_Total_Energy_ev	-5024.34952
PM7_Electronic_Energy_ev	-34831.51996
PM7_Dipole_Debye	5.48288
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	363.95
PM7_COSMO_Volue_cubic_ang	394.47
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	2.977330452920143
OPENEYE_Name	~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-~{N}6-[(2,4,6-trifluorophenyl)methyl]-1~{H}-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1c(cc(c(c1F)CNc2nc3c(cn[nH]3)c(n2)Nc4cc([nH]n4)C)F)F
Canonical_SMILES	Cc1[nH]nc(c1)Nc1nc(NCc2c(F)cc(cc2F)F)nc2c1cn[nH]2
InChI	1/C16H13F3N8/c1-7-2-13(26-25-7)22-14-10-6-21-27-15(10)24-16(23-14)20-5-9-11(18)3-8(17)4-12(9)19/h2-4,6H,5H2,1H3,(H4,20,21,22,23,24,25,26,27)/f/h20,22,25,27H
InChI_3D	1S/C16H13F3N8/c1-7-2-13(26-25-7)22-14-10-6-21-27-15(10)24-16(23-14)20-5-9-11(18)3-8(17)4-12(9)19/h2-4,6H,5H2,1H3,(H4,20,21,22,23,24,25,26,27)
AuxInfo	1/1/N:15,3,1,2,16,4,10,7,6,5,8,9,12,13,11,14,25,26,27,24,17,23,19,18,21,20,22/E:(3,4)(11,12)(18,19)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNNNFFFHHHHHHHHHHHHH/rB:;;;s4;;d1s2;s1d6;d2s6;d3;d5;s3;s5;;s10;s6;d4;s11d14;d13s14;d12;s10s20;s11s17;s12s13;s14s16;s7;s8;s9;s1;s2;s3;s4;s15;s15;s15;s16;s16;s21;s22;s23;s24;/rC:-.8564,-5.5137,0;-2.5915,-5.5212,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-1.7188,-6.02,0;-.8578,-4.5137,0;-2.6018,-4.5161,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-2.3523,3.6176,0;-1.7319,-3.0149,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.713,-7.02,0;.0068,-4.0112,0;-3.47,-4.0199,0;-.4223,-5.7619,0;-3.0226,-5.7744,0;-.5954,2.8287,0;1.9803,.2786,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-2.9476,1.7861,0;1.9803,-2.3018,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL5187903
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187903.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187903.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187903.sdf