CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190548 (2532786)

Formula C₁₉H₂₁ClN₈

MW 396.88

InChIKey WIUNPTFJPZHEJF-HBJDOQCPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.5938

PSA 96.34

MR 111.657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.12044

PM7_Total_Energy_ev -4371.26266

PM7_Electronic_Energy_ev -35555.02626

PM7_Dipole_Debye 4.67769

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 418.79

PM7_COSMO_Volue_cubic_ang 458.64

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.405

PM7_Electronigativity_ev 4.405

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 2.4611903855910704

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

SMILES c1cc(ccc1CNc2nc3c(cnn3C(C)C)c(n2)Nc4cc([nH]n4)C)Cl

Canonical_SMILES Clc1ccc(cc1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)n(nc2)C(C)C

InChI 1/C19H21ClN8/c1-11(2)28-18-15(10-22-28)17(23-16-8-12(3)26-27-16)24-19(25-18)21-9-13-4-6-14(20)7-5-13/h4-8,10-11H,9H2,1-3H3,(H3,21,23,24,25,26,27)/f/h21,23,26H

InChI_3D 1S/C19H21ClN8/c1-11(2)28-18-15(10-22-28)17(23-16-8-12(3)26-27-16)24-19(25-18)21-9-13-4-6-14(20)7-5-13/h4-8,10-11H,9H2,1-3H3,(H3,21,23,24,25,26,27)

AuxInfo 1/1/N:16,17,15,1,2,3,4,5,18,6,19,10,8,9,7,12,13,11,14,28,27,20,26,22,21,24,23,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s6;s1d2;s3d4;d5;d7;s5;s7;;s10;;;s8;s16s17;d6;s11d14;d13s14;d12;s10s23;s11s19s20;s12s13;s14s18;s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s24;s26;s27;/rC:-.8623,-4.5112,0;-2.5973,-4.5136,0;-.8609,-5.5164,0;-2.5959,-5.5188,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-1.7277,-6.0253,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-2.3523,3.6176,0;2.4437,-3.7284,0;1.1837,-3.0863,0;-1.7319,-3.0149,0;2.1348,-2.7774,0;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;-1.7263,-7.0253,0;-.43,-4.26,0;-3.0303,-4.2636,0;-.4268,-5.7645,0;-3.0293,-5.7682,0;-.5954,2.8287,0;1.9803,.2786,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;1.9682,-3.8829,0;2.9193,-3.574,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;2.6103,-2.6229,0;-2.9476,1.7861,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL5190548

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190548.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190548.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190548.sdf

Formula	C₁₉H₂₁ClN₈
MW	396.88
InChIKey	WIUNPTFJPZHEJF-HBJDOQCPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.5938
PSA	96.34
MR	111.657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.12044
PM7_Total_Energy_ev	-4371.26266
PM7_Electronic_Energy_ev	-35555.02626
PM7_Dipole_Debye	4.67769
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	418.79
PM7_COSMO_Volue_cubic_ang	458.64
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.405
PM7_Electronigativity_ev	4.405
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	2.4611903855910704
OPENEYE_Name	~{N}6-[(4-chlorophenyl)methyl]-1-isopropyl-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(ccc1CNc2nc3c(cnn3C(C)C)c(n2)Nc4cc([nH]n4)C)Cl
Canonical_SMILES	Clc1ccc(cc1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)n(nc2)C(C)C
InChI	1/C19H21ClN8/c1-11(2)28-18-15(10-22-28)17(23-16-8-12(3)26-27-16)24-19(25-18)21-9-13-4-6-14(20)7-5-13/h4-8,10-11H,9H2,1-3H3,(H3,21,23,24,25,26,27)/f/h21,23,26H
InChI_3D	1S/C19H21ClN8/c1-11(2)28-18-15(10-22-28)17(23-16-8-12(3)26-27-16)24-19(25-18)21-9-13-4-6-14(20)7-5-13/h4-8,10-11H,9H2,1-3H3,(H3,21,23,24,25,26,27)
AuxInfo	1/1/N:16,17,15,1,2,3,4,5,18,6,19,10,8,9,7,12,13,11,14,28,27,20,26,22,21,24,23,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s6;s1d2;s3d4;d5;d7;s5;s7;;s10;;;s8;s16s17;d6;s11d14;d13s14;d12;s10s23;s11s19s20;s12s13;s14s18;s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s24;s26;s27;/rC:-.8623,-4.5112,0;-2.5973,-4.5136,0;-.8609,-5.5164,0;-2.5959,-5.5188,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-1.7277,-6.0253,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-2.3523,3.6176,0;2.4437,-3.7284,0;1.1837,-3.0863,0;-1.7319,-3.0149,0;2.1348,-2.7774,0;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;-1.7263,-7.0253,0;-.43,-4.26,0;-3.0303,-4.2636,0;-.4268,-5.7645,0;-3.0293,-5.7682,0;-.5954,2.8287,0;1.9803,.2786,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;1.9682,-3.8829,0;2.9193,-3.574,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;2.6103,-2.6229,0;-2.9476,1.7861,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL5190548
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190548.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190548.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190548.sdf