CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190474 (2532705)

Formula C₁₈H₁₆ClF₃N₈

MW 436.83

InChIKey VKESSZDKVHMCPB-PKKRUPHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

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 3.54

logP 4.5752

PSA 96.34

MR 107.041

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.03008

PM7_Total_Energy_ev -5578.09538

PM7_Electronic_Energy_ev -41604.47902

PM7_Dipole_Debye 7.23548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 418.91

PM7_COSMO_Volue_cubic_ang 460.84

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -4.5895

PM7_Electronigativity_ev 4.5895

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 2.605902542372881

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

SMILES c1cc(ccc1CNc2nc3c(cnn3CC(F)(F)F)c(n2)Nc4cc([nH]n4)C)Cl

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

InChI 1/C18H16ClF3N8/c1-10-6-14(29-28-10)25-15-13-8-24-30(9-18(20,21)22)16(13)27-17(26-15)23-7-11-2-4-12(19)5-3-11/h2-6,8H,7,9H2,1H3,(H3,23,25,26,27,28,29)/f/h23,25,28H

InChI_3D 1S/C18H16ClF3N8/c1-10-6-14(29-28-10)25-15-13-8-24-30(9-18(20,21)22)16(13)27-17(26-15)23-7-11-2-4-12(19)5-3-11/h2-6,8H,7,9H2,1H3,(H3,23,25,26,27,28,29)

AuxInfo 1/1/N:15,1,2,3,4,5,16,6,17,10,8,9,7,12,13,11,14,18,30,27,28,29,26,19,25,21,20,23,22,24/E:(2,3)(4,5)(20,21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNNNFFFClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s6;s1d2;s3d4;d5;d7;s5;s7;;s10;s8;;s17;d6;s11d14;d13s14;d12;s10s22;s11s17s19;s12s13;s14s16;s18;s18;s18;s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s23;s25;s26;/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;-1.7319,-3.0149,0;2.1348,-2.7774,0;2.4437,-3.7284,0;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;3.3948,-3.4195,0;1.4927,-4.0374,0;2.7527,-4.6795,0;-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;-2.2319,-3.0156,0;-1.2319,-3.0142,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.9476,1.7861,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL5190474

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190474.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190474.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190474.sdf

Formula	C₁₈H₁₆ClF₃N₈
MW	436.83
InChIKey	VKESSZDKVHMCPB-PKKRUPHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
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	3.54
logP	4.5752
PSA	96.34
MR	107.041
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.03008
PM7_Total_Energy_ev	-5578.09538
PM7_Electronic_Energy_ev	-41604.47902
PM7_Dipole_Debye	7.23548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	418.91
PM7_COSMO_Volue_cubic_ang	460.84
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-4.5895
PM7_Electronigativity_ev	4.5895
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	2.605902542372881
OPENEYE_Name	~{N}6-[(4-chlorophenyl)methyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(ccc1CNc2nc3c(cnn3CC(F)(F)F)c(n2)Nc4cc([nH]n4)C)Cl
Canonical_SMILES	Clc1ccc(cc1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)n(nc2)CC(F)(F)F
InChI	1/C18H16ClF3N8/c1-10-6-14(29-28-10)25-15-13-8-24-30(9-18(20,21)22)16(13)27-17(26-15)23-7-11-2-4-12(19)5-3-11/h2-6,8H,7,9H2,1H3,(H3,23,25,26,27,28,29)/f/h23,25,28H
InChI_3D	1S/C18H16ClF3N8/c1-10-6-14(29-28-10)25-15-13-8-24-30(9-18(20,21)22)16(13)27-17(26-15)23-7-11-2-4-12(19)5-3-11/h2-6,8H,7,9H2,1H3,(H3,23,25,26,27,28,29)
AuxInfo	1/1/N:15,1,2,3,4,5,16,6,17,10,8,9,7,12,13,11,14,18,30,27,28,29,26,19,25,21,20,23,22,24/E:(2,3)(4,5)(20,21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNNNFFFClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s6;s1d2;s3d4;d5;d7;s5;s7;;s10;s8;;s17;d6;s11d14;d13s14;d12;s10s22;s11s17s19;s12s13;s14s16;s18;s18;s18;s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s23;s25;s26;/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;-1.7319,-3.0149,0;2.1348,-2.7774,0;2.4437,-3.7284,0;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;3.3948,-3.4195,0;1.4927,-4.0374,0;2.7527,-4.6795,0;-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;-2.2319,-3.0156,0;-1.2319,-3.0142,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.9476,1.7861,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL5190474
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190474.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190474.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190474.sdf