CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188129_p7 (2530079)

Formula C₂₁H₂₄F₂N₉

MW 440.48

InChIKey HPYJNDCKRXOAKV-VODMBUEUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.1052

PSA 112.95

MR 121.743

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.69193

PM7_Total_Energy_ev -5501.34697

PM7_Electronic_Energy_ev -45529.57217

PM7_Dipole_Debye 25.17399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.463

PM7_LUMO_Energy_ev -3.655

PM7_COSMO_Area_square_ang 447.72

PM7_COSMO_Volue_cubic_ang 499.2

PM7_Electron_Affinity_ev 3.655

PM7_Ionization_Energy_ev 10.463

PM7_Energy_Gap_ev 6.808

PM7_Global_Hardness_ev 3.404

PM7_Global_Softness_ev 0.2937720329024677

PM7_Chemical_Potential_ev -7.059

PM7_Electronigativity_ev 7.059

PM7_Back_Donation_Energy_ev -0.851

PM7_Electrophilicity_ev 7.319253965922444

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

SMILES c1cc(cc(c1CNc2nc3c(cnn3C4CC[NH2+]CC4)c(n2)Nc5cc([nH]n5)C)F)F

Canonical_SMILES Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)n(nc2)C1CC[NH2+]CC1

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)/p+1/fC21H24F2N9/h24-25,27,30H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;1.771,-5.8305,0;.433,1.25,0;-1.7326,-2.5149,0;1.1734,-5.5897,0;

Duplicates CHEMBL5188129_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188129_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188129_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188129_p7.sdf

Formula	C₂₁H₂₄F₂N₉
MW	440.48
InChIKey	HPYJNDCKRXOAKV-VODMBUEUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.1052
PSA	112.95
MR	121.743
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.69193
PM7_Total_Energy_ev	-5501.34697
PM7_Electronic_Energy_ev	-45529.57217
PM7_Dipole_Debye	25.17399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.463
PM7_LUMO_Energy_ev	-3.655
PM7_COSMO_Area_square_ang	447.72
PM7_COSMO_Volue_cubic_ang	499.2
PM7_Electron_Affinity_ev	3.655
PM7_Ionization_Energy_ev	10.463
PM7_Energy_Gap_ev	6.808
PM7_Global_Hardness_ev	3.404
PM7_Global_Softness_ev	0.2937720329024677
PM7_Chemical_Potential_ev	-7.059
PM7_Electronigativity_ev	7.059
PM7_Back_Donation_Energy_ev	-0.851
PM7_Electrophilicity_ev	7.319253965922444
OPENEYE_Name	~{N}6-[(2,4-difluorophenyl)methyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-1-piperidin-1-ium-4-yl-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(cc(c1CNc2nc3c(cnn3C4CC[NH2+]CC4)c(n2)Nc5cc([nH]n5)C)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)n(nc2)C1CC[NH2+]CC1
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)/p+1/fC21H24F2N9/h24-25,27,30H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;1.771,-5.8305,0;.433,1.25,0;-1.7326,-2.5149,0;1.1734,-5.5897,0;
Duplicates	CHEMBL5188129_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188129_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188129_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188129_p7.sdf