CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199896 (2542888)

Formula C₁₆H₁₅FN₈

MW 338.35

InChIKey PNUWZKCIGDXYNR-JYJKRXKFNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

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 2.18

logP 3.0252

PSA 107.2

MR 92.0898

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.56127

PM7_Total_Energy_ev -4120.138

PM7_Electronic_Energy_ev -29457.38615

PM7_Dipole_Debye 5.72731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 352.9

PM7_COSMO_Volue_cubic_ang 377.93

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.481

PM7_Electronigativity_ev 4.481

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.481997651421508

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

SMILES c1cc(cc(c1)F)CNc2nc3c(cn[nH]3)c(n2)Nc4cc([nH]n4)C

Canonical_SMILES Fc1cccc(c1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)[nH]nc2

InChI 1/C16H15FN8/c1-9-5-13(24-23-9)20-14-12-8-19-25-15(12)22-16(21-14)18-7-10-3-2-4-11(17)6-10/h2-6,8H,7H2,1H3,(H4,18,19,20,21,22,23,24,25)/f/h18,20,23,25H

InChI_3D 1S/C16H15FN8/c1-9-5-13(24-23-9)20-14-12-8-19-25-15(12)22-16(21-14)18-7-10-3-2-4-11(17)6-10/h2-6,8H,7H2,1H3,(H4,18,19,20,21,22,23,24,25)

AuxInfo 1/1/N:15,1,2,3,5,4,16,6,10,8,9,7,12,13,11,14,25,24,17,23,19,18,21,20,22/F:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNNNFHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s2d4;d3s4;d5;d7;s5;s7;;s10;s8;d6;s11d14;d13s14;d12;s10s20;s11s17;s12s13;s14s16;s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s21;s22;s23;s24;/rC:-.8587,-5.515,0;-.8645,-4.515,0;-1.7278,-6.0201,0;-2.5996,-4.52,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-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;-3.4673,-6.0276,0;-.4246,-5.7631,0;-.4322,-4.2637,0;-1.7249,-6.5201,0;-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 CHEMBL5199896

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199896.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199896.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199896.sdf

Formula	C₁₆H₁₅FN₈
MW	338.35
InChIKey	PNUWZKCIGDXYNR-JYJKRXKFNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
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	2.18
logP	3.0252
PSA	107.2
MR	92.0898
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.56127
PM7_Total_Energy_ev	-4120.138
PM7_Electronic_Energy_ev	-29457.38615
PM7_Dipole_Debye	5.72731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	352.9
PM7_COSMO_Volue_cubic_ang	377.93
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.481
PM7_Electronigativity_ev	4.481
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.481997651421508
OPENEYE_Name	~{N}6-[(3-fluorophenyl)methyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-1~{H}-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(cc(c1)F)CNc2nc3c(cn[nH]3)c(n2)Nc4cc([nH]n4)C
Canonical_SMILES	Fc1cccc(c1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)[nH]nc2
InChI	1/C16H15FN8/c1-9-5-13(24-23-9)20-14-12-8-19-25-15(12)22-16(21-14)18-7-10-3-2-4-11(17)6-10/h2-6,8H,7H2,1H3,(H4,18,19,20,21,22,23,24,25)/f/h18,20,23,25H
InChI_3D	1S/C16H15FN8/c1-9-5-13(24-23-9)20-14-12-8-19-25-15(12)22-16(21-14)18-7-10-3-2-4-11(17)6-10/h2-6,8H,7H2,1H3,(H4,18,19,20,21,22,23,24,25)
AuxInfo	1/1/N:15,1,2,3,5,4,16,6,10,8,9,7,12,13,11,14,25,24,17,23,19,18,21,20,22/F:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNNNFHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s2d4;d3s4;d5;d7;s5;s7;;s10;s8;d6;s11d14;d13s14;d12;s10s20;s11s17;s12s13;s14s16;s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s21;s22;s23;s24;/rC:-.8587,-5.515,0;-.8645,-4.515,0;-1.7278,-6.0201,0;-2.5996,-4.52,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-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;-3.4673,-6.0276,0;-.4246,-5.7631,0;-.4322,-4.2637,0;-1.7249,-6.5201,0;-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	CHEMBL5199896
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199896.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199896.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199896.sdf