CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195838 (2538573)

Formula C₂₃H₂₃F₂N₉O

MW 479.49

InChIKey DGJMHKMYSDYOFP-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.3276

PSA 120.64

MR 128.618

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.84917

PM7_Total_Energy_ev -6034.88969

PM7_Electronic_Energy_ev -51681.721

PM7_Dipole_Debye 10.14332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 468.92

PM7_COSMO_Volue_cubic_ang 539.67

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 2.931664804998107

OPENEYE_Name 1-[(3~{R})-3-[4-amino-3-[1-(2,2-difluoro-2-phenyl-ethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

SMILES c1ccc(cc1)C(Cn2cc(nn2)c3c4c(ncnc4N)n(n3)C5CCCN(C5)C(=O)C=C)(F)F

Canonical_SMILES C=CC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1nnn(c1)CC(c1ccccc1)(F)F

InChI 1/C23H23F2N9O/c1-2-18(35)32-10-6-9-16(11-32)34-22-19(21(26)27-14-28-22)20(30-34)17-12-33(31-29-17)13-23(24,25)15-7-4-3-5-8-15/h2-5,7-8,12,14,16H,1,6,9-11,13H2,(H2,26,27,28)/f/h26H2

InChI_3D 1S/C23H23F2N9O/c1-2-18(35)32-10-6-9-16(11-32)34-22-19(21(26)27-14-28-22)20(30-34)17-12-33(31-29-17)13-23(24,25)15-7-4-3-5-8-15/h2-5,7-8,12,14,16H,1,6,9-11,13H2,(H2,26,27,28)/t16-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,17,4,5,18,19,20,6,22,7,9,21,10,16,8,11,13,12,23,34,35,32,25,24,26,27,28,31,29,30,33/E:(4,5)(7,8)(24,25)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6;s8s10;d8;s8;;d14;s15;;s17;s17;;s18s20;;s9s22;d7s12;s7d13;s10;d11;d26;s6s22s28;s12s21s27;s16s19s20;s13;d16;s23;s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s32;s32;/rC:7.1522,4.9981,0;6.241,5.4101,0;7.2568,4.0036,0;5.4261,4.8216,0;6.4418,3.4151,0;3.0854,1.0644,0;-.868,-1.5137,0;.868,-.5079,0;5.5224,3.8211,0;2.1348,.7541,0;1.8258,-.1969,0;.868,-1.515,0;;-1.364,-5.7692,0;-.3739,-5.6292,0;-.0001,-4.7016,0;2.6095,-5.2086,0;2.9806,-4.2799,0;1.6143,-5.3494,0;1.3712,-3.6315,0;2.3665,-3.4907,0;3.9009,2.6502,0;4.7116,3.2356,0;0,-2.0116,0;-.868,-.5079,0;1.5473,1.5652,0;2.4178,-1.0115,0;2.1351,2.3761,0;3.0902,2.0647,0;1.8258,-1.8263,0;.99,-4.5616,0;0,1,0;-.6165,-3.9142,0;4.1262,4.0464,0;5.2971,2.4249,0;7.5575,5.2908,0;6.1909,5.9076,0;7.7132,3.7995,0;4.9705,5.0277,0;6.4941,2.9178,0;3.4894,.7698,0;-1.3007,-1.7643,0;-1.5509,-6.233,0;-1.6722,-5.3755,0;-.0657,-6.0229,0;3.0989,-5.3111,0;2.593,-5.7083,0;3.3152,-3.9084,0;3.4051,-4.5441,0;1.7701,-5.8245,0;1.1739,-5.5863,0;.8825,-3.5261,0;1.3892,-3.1318,0;2.8082,-3.2564,0;3.6082,3.0555,0;4.1937,2.2448,0;-.433,1.25,0;.433,1.25,0;

Duplicates CHEMBL5195838

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195838.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195838.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195838.sdf

Formula	C₂₃H₂₃F₂N₉O
MW	479.49
InChIKey	DGJMHKMYSDYOFP-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.3276
PSA	120.64
MR	128.618
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.84917
PM7_Total_Energy_ev	-6034.88969
PM7_Electronic_Energy_ev	-51681.721
PM7_Dipole_Debye	10.14332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	468.92
PM7_COSMO_Volue_cubic_ang	539.67
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	2.931664804998107
OPENEYE_Name	1-[(3~{R})-3-[4-amino-3-[1-(2,2-difluoro-2-phenyl-ethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
SMILES	c1ccc(cc1)C(Cn2cc(nn2)c3c4c(ncnc4N)n(n3)C5CCCN(C5)C(=O)C=C)(F)F
Canonical_SMILES	C=CC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1nnn(c1)CC(c1ccccc1)(F)F
InChI	1/C23H23F2N9O/c1-2-18(35)32-10-6-9-16(11-32)34-22-19(21(26)27-14-28-22)20(30-34)17-12-33(31-29-17)13-23(24,25)15-7-4-3-5-8-15/h2-5,7-8,12,14,16H,1,6,9-11,13H2,(H2,26,27,28)/f/h26H2
InChI_3D	1S/C23H23F2N9O/c1-2-18(35)32-10-6-9-16(11-32)34-22-19(21(26)27-14-28-22)20(30-34)17-12-33(31-29-17)13-23(24,25)15-7-4-3-5-8-15/h2-5,7-8,12,14,16H,1,6,9-11,13H2,(H2,26,27,28)/t16-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,17,4,5,18,19,20,6,22,7,9,21,10,16,8,11,13,12,23,34,35,32,25,24,26,27,28,31,29,30,33/E:(4,5)(7,8)(24,25)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6;s8s10;d8;s8;;d14;s15;;s17;s17;;s18s20;;s9s22;d7s12;s7d13;s10;d11;d26;s6s22s28;s12s21s27;s16s19s20;s13;d16;s23;s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s32;s32;/rC:7.1522,4.9981,0;6.241,5.4101,0;7.2568,4.0036,0;5.4261,4.8216,0;6.4418,3.4151,0;3.0854,1.0644,0;-.868,-1.5137,0;.868,-.5079,0;5.5224,3.8211,0;2.1348,.7541,0;1.8258,-.1969,0;.868,-1.515,0;;-1.364,-5.7692,0;-.3739,-5.6292,0;-.0001,-4.7016,0;2.6095,-5.2086,0;2.9806,-4.2799,0;1.6143,-5.3494,0;1.3712,-3.6315,0;2.3665,-3.4907,0;3.9009,2.6502,0;4.7116,3.2356,0;0,-2.0116,0;-.868,-.5079,0;1.5473,1.5652,0;2.4178,-1.0115,0;2.1351,2.3761,0;3.0902,2.0647,0;1.8258,-1.8263,0;.99,-4.5616,0;0,1,0;-.6165,-3.9142,0;4.1262,4.0464,0;5.2971,2.4249,0;7.5575,5.2908,0;6.1909,5.9076,0;7.7132,3.7995,0;4.9705,5.0277,0;6.4941,2.9178,0;3.4894,.7698,0;-1.3007,-1.7643,0;-1.5509,-6.233,0;-1.6722,-5.3755,0;-.0657,-6.0229,0;3.0989,-5.3111,0;2.593,-5.7083,0;3.3152,-3.9084,0;3.4051,-4.5441,0;1.7701,-5.8245,0;1.1739,-5.5863,0;.8825,-3.5261,0;1.3892,-3.1318,0;2.8082,-3.2564,0;3.6082,3.0555,0;4.1937,2.2448,0;-.433,1.25,0;.433,1.25,0;
Duplicates	CHEMBL5195838
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195838.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195838.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195838.sdf