CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198928 (2541880)

Formula C₁₆H₁₄F₂N₈

MW 356.34

InChIKey XFMPLIZHPZASFA-KYNNVYFPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

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 2.31

logP 3.1643

PSA 107.2

MR 92.0478

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.90998

PM7_Total_Energy_ev -4572.20936

PM7_Electronic_Energy_ev -31740.34725

PM7_Dipole_Debye 6.2708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 360.02

PM7_COSMO_Volue_cubic_ang 387.33

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.651

PM7_Electronigativity_ev 4.651

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.7354325998988367

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

SMILES c1cc(c(cc1CNc2nc3c(cn[nH]3)c(n2)Nc4cc([nH]n4)C)F)F

Canonical_SMILES Fc1ccc(cc1F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)[nH]nc2

InChI 1/C16H14F2N8/c1-8-4-13(25-24-8)21-14-10-7-20-26-15(10)23-16(22-14)19-6-9-2-3-11(17)12(18)5-9/h2-5,7H,6H2,1H3,(H4,19,20,21,22,23,24,25,26)/f/h19,21,24,26H

InChI_3D 1S/C16H14F2N8/c1-8-4-13(25-24-8)21-14-10-7-20-26-15(10)23-16(22-14)19-6-9-2-3-11(17)12(18)5-9/h2-5,7H,6H2,1H3,(H4,19,20,21,22,23,24,25,26)

AuxInfo 1/1/N:15,1,2,4,3,16,5,10,7,6,8,9,12,13,11,14,25,26,24,17,23,19,18,21,20,22/F:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNNNFFHHHHHHHHHHHHHH/rB:d1;;;;s5;s1d3;s2;s3d8;d4;d6;s4;s6;;s10;s7;d5;s11d14;d13s14;d12;s10s20;s11s17;s12s13;s14s16;s8;s9;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s21;s22;s23;s24;/rC:-.8645,-4.515,0;-.8587,-5.515,0;-2.5996,-4.52,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-1.7278,-6.0201,0;-2.6027,-5.5251,0;-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;-1.722,-7.0201,0;-3.4673,-6.0276,0;-.4322,-4.2637,0;-.4246,-5.7631,0;-3.0326,-4.27,0;-.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 CHEMBL5198928

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198928.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198928.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198928.sdf

Formula	C₁₆H₁₄F₂N₈
MW	356.34
InChIKey	XFMPLIZHPZASFA-KYNNVYFPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
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	2.31
logP	3.1643
PSA	107.2
MR	92.0478
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.90998
PM7_Total_Energy_ev	-4572.20936
PM7_Electronic_Energy_ev	-31740.34725
PM7_Dipole_Debye	6.2708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	360.02
PM7_COSMO_Volue_cubic_ang	387.33
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.651
PM7_Electronigativity_ev	4.651
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.7354325998988367
OPENEYE_Name	~{N}6-[(3,4-difluorophenyl)methyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-1~{H}-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(c(cc1CNc2nc3c(cn[nH]3)c(n2)Nc4cc([nH]n4)C)F)F
Canonical_SMILES	Fc1ccc(cc1F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)[nH]nc2
InChI	1/C16H14F2N8/c1-8-4-13(25-24-8)21-14-10-7-20-26-15(10)23-16(22-14)19-6-9-2-3-11(17)12(18)5-9/h2-5,7H,6H2,1H3,(H4,19,20,21,22,23,24,25,26)/f/h19,21,24,26H
InChI_3D	1S/C16H14F2N8/c1-8-4-13(25-24-8)21-14-10-7-20-26-15(10)23-16(22-14)19-6-9-2-3-11(17)12(18)5-9/h2-5,7H,6H2,1H3,(H4,19,20,21,22,23,24,25,26)
AuxInfo	1/1/N:15,1,2,4,3,16,5,10,7,6,8,9,12,13,11,14,25,26,24,17,23,19,18,21,20,22/F:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNNNFFHHHHHHHHHHHHHH/rB:d1;;;;s5;s1d3;s2;s3d8;d4;d6;s4;s6;;s10;s7;d5;s11d14;d13s14;d12;s10s20;s11s17;s12s13;s14s16;s8;s9;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s21;s22;s23;s24;/rC:-.8645,-4.515,0;-.8587,-5.515,0;-2.5996,-4.52,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-1.7278,-6.0201,0;-2.6027,-5.5251,0;-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;-1.722,-7.0201,0;-3.4673,-6.0276,0;-.4322,-4.2637,0;-.4246,-5.7631,0;-3.0326,-4.27,0;-.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	CHEMBL5198928
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198928.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198928.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198928.sdf