CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188129_p0 (2530078)

Formula C₂₁H₂₃F₂N₉

MW 439.47

InChIKey HPYJNDCKRXOAKV-NQXTVEMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.891

PSA 108.37

MR 120.78

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.77185

PM7_Total_Energy_ev -5494.31066

PM7_Electronic_Energy_ev -45056.92094

PM7_Dipole_Debye 6.13564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 444.61

PM7_COSMO_Volue_cubic_ang 494.93

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 7.814

PM7_Global_Hardness_ev 3.907

PM7_Global_Softness_ev 0.2559508574353724

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -0.97675

PM7_Electrophilicity_ev 2.6284904018428463

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

SMILES c1cc(cc(c1CNc2nc3c(cnn3C4CCNCC4)c(n2)Nc5cc([nH]n5)C)F)F

Canonical_SMILES Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)n(nc2)C1CCNCC1

InChI 1/C21H23F2N9/c1-12-8-18(31-30-12)27-19-16-11-26-32(15-4-6-24-7-5-15)20(16)29-21(28-19)25-10-13-2-3-14(22)9-17(13)23/h2-3,8-9,11,15,24H,4-7,10H2,1H3,(H3,25,27,28,29,30,31)/f/h25,27,30H

InChI_3D 1S/C21H23F2N9/c1-12-8-18(31-30-12)27-19-16-11-26-32(15-4-6-24-7-5-15)20(16)29-21(28-19)25-10-13-2-3-14(22)9-17(13)23/h2-3,8-9,11,15,24H,4-7,10H2,1H3,(H3,25,27,28,29,30,31)

AuxInfo 1/1/N:20,1,2,15,16,17,18,4,3,21,5,10,7,8,19,6,9,12,13,11,14,31,32,28,30,22,29,24,23,26,25,27/E:(4,5)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1;s2d3;s3d7;d4;d6;s4;s6;;;;s15;s16;s15s16;s10;s7;d5;s11d14;d13s14;d12;s10s25;s11s19s22;s17s18;s12s13;s14s21;s8;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s26;s28;s29;s30;/rC:-3.4652,-.0121,0;-4.3319,.4867,0;-5.2018,-1.0147,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-3.4668,-1.0173,0;-5.2002,-.0095,0;-4.3351,-1.5237,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;2.3665,-3.4907,0;-2.3523,3.6176,0;-2.6,-1.5161,0;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;1.6151,-5.3554,0;0,1,0;-1.7333,-2.0149,0;-6.0647,.4931,0;-4.3366,-2.5237,0;-3.0322,.2378,0;-4.3312,.9867,0;-5.6359,-1.2627,0;-.5954,2.8287,0;1.9803,.2786,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;2.8075,-3.2551,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-2.9476,1.7861,0;1.4282,-5.8191,0;.433,1.25,0;-1.7326,-2.5149,0;

Duplicates CHEMBL5188129_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188129_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188129_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188129_p0.sdf

Formula	C₂₁H₂₃F₂N₉
MW	439.47
InChIKey	HPYJNDCKRXOAKV-NQXTVEMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.891
PSA	108.37
MR	120.78
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.77185
PM7_Total_Energy_ev	-5494.31066
PM7_Electronic_Energy_ev	-45056.92094
PM7_Dipole_Debye	6.13564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	444.61
PM7_COSMO_Volue_cubic_ang	494.93
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	7.814
PM7_Global_Hardness_ev	3.907
PM7_Global_Softness_ev	0.2559508574353724
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-0.97675
PM7_Electrophilicity_ev	2.6284904018428463
OPENEYE_Name	~{N}6-[(2,4-difluorophenyl)methyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-1-(4-piperidyl)pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(cc(c1CNc2nc3c(cnn3C4CCNCC4)c(n2)Nc5cc([nH]n5)C)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)n(nc2)C1CCNCC1
InChI	1/C21H23F2N9/c1-12-8-18(31-30-12)27-19-16-11-26-32(15-4-6-24-7-5-15)20(16)29-21(28-19)25-10-13-2-3-14(22)9-17(13)23/h2-3,8-9,11,15,24H,4-7,10H2,1H3,(H3,25,27,28,29,30,31)/f/h25,27,30H
InChI_3D	1S/C21H23F2N9/c1-12-8-18(31-30-12)27-19-16-11-26-32(15-4-6-24-7-5-15)20(16)29-21(28-19)25-10-13-2-3-14(22)9-17(13)23/h2-3,8-9,11,15,24H,4-7,10H2,1H3,(H3,25,27,28,29,30,31)
AuxInfo	1/1/N:20,1,2,15,16,17,18,4,3,21,5,10,7,8,19,6,9,12,13,11,14,31,32,28,30,22,29,24,23,26,25,27/E:(4,5)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1;s2d3;s3d7;d4;d6;s4;s6;;;;s15;s16;s15s16;s10;s7;d5;s11d14;d13s14;d12;s10s25;s11s19s22;s17s18;s12s13;s14s21;s8;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s26;s28;s29;s30;/rC:-3.4652,-.0121,0;-4.3319,.4867,0;-5.2018,-1.0147,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-3.4668,-1.0173,0;-5.2002,-.0095,0;-4.3351,-1.5237,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;2.3665,-3.4907,0;-2.3523,3.6176,0;-2.6,-1.5161,0;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;1.6151,-5.3554,0;0,1,0;-1.7333,-2.0149,0;-6.0647,.4931,0;-4.3366,-2.5237,0;-3.0322,.2378,0;-4.3312,.9867,0;-5.6359,-1.2627,0;-.5954,2.8287,0;1.9803,.2786,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;2.8075,-3.2551,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-2.9476,1.7861,0;1.4282,-5.8191,0;.433,1.25,0;-1.7326,-2.5149,0;
Duplicates	CHEMBL5188129_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188129_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188129_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188129_p0.sdf