CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189971 (2532124)

Formula C₂₁H₂₀F₂N₆

MW 394.43

InChIKey AJDSYGGHAOVYDZ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.8421

PSA 60.04

MR 106.293

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.36583

PM7_Total_Energy_ev -4894.29695

PM7_Electronic_Energy_ev -40155.38953

PM7_Dipole_Debye 7.11166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.087

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 381.54

PM7_COSMO_Volue_cubic_ang 459.36

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 8.087

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -4.3525

PM7_Electronigativity_ev 4.3525

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 2.536384556165484

OPENEYE_Name 3-(1-cyclobutylpyrazol-4-yl)-~{N}-[(1~{R})-1-(2,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine

SMILES c1cc(c(cc1F)C(C)Nc2ccn3c(n2)c(cn3)c4cnn(c4)C5CCC5)F

Canonical_SMILES Fc1ccc(c(c1)[C@H](Nc1ccn2c(n1)c(cn2)c1cnn(c1)C1CCC1)C)F

InChI 1/C21H20F2N6/c1-13(17-9-15(22)5-6-19(17)23)26-20-7-8-28-21(27-20)18(11-25-28)14-10-24-29(12-14)16-3-2-4-16/h5-13,16H,2-4H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C21H20F2N6/c1-13(17-9-15(22)5-6-19(17)23)26-20-7-8-28-21(27-20)18(11-25-28)14-10-24-29(12-14)16-3-2-4-16/h5-13,16H,2-4H2,1H3,(H,26,27)/t13-/m1/s1

AuxInfo 1/1/N:20,16,17,18,1,2,13,14,3,4,5,6,21,7,10,19,9,8,11,15,12,28,29,22,23,27,24,26,25/E:(3,4)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4d6;s5s7;s3;s1d3;s2d9;d8;;d13;s13;;s16;s16;s17s18;;s9s20;d4;d5;s12d15;s6s19s22;s12s14s23;s15s21;s10;s11;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s27;/rC:-4.6191,-2.5033,0;-4.1178,-3.3746,0;-3.1152,-1.6382,0;2.416,-3.0792,0;3.2858,-.5036,0;3.9548,-2.5802,0;3.0028,-2.2695,0;2.6938,-1.3184,0;-2.6139,-2.5095,0;-4.1152,-1.6395,0;-3.1127,-3.3821,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;4.9862,-5.5664,0;4.1772,-4.9786,0;5.574,-4.7573,0;4.7649,-4.1696,0;-.8625,-3.507,0;-.8639,-2.507,0;3.0002,-3.8913,0;2.6938,.311,0;.868,-1.5037,0;3.9559,-3.5818,0;1.736,0,0;-.8653,-1.507,0;-4.6139,-.7727,0;-2.614,-4.2489,0;-5.1191,-2.5018,0;-4.3698,-3.8065,0;-2.8651,-1.2052,0;1.916,-3.0783,0;3.7858,-.5036,0;4.3594,-2.2864,0;-.4337,.2487,0;.868,1.0079,0;5.3907,-5.8602,0;4.6923,-5.9709,0;3.8833,-5.3831,0;3.7727,-4.6847,0;5.8678,-4.3528,0;5.9785,-5.0512,0;5.0588,-3.765,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-.8618,-4.007,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5189971

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189971.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189971.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189971.sdf

Formula	C₂₁H₂₀F₂N₆
MW	394.43
InChIKey	AJDSYGGHAOVYDZ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.8421
PSA	60.04
MR	106.293
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.36583
PM7_Total_Energy_ev	-4894.29695
PM7_Electronic_Energy_ev	-40155.38953
PM7_Dipole_Debye	7.11166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.087
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	381.54
PM7_COSMO_Volue_cubic_ang	459.36
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	8.087
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-4.3525
PM7_Electronigativity_ev	4.3525
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	2.536384556165484
OPENEYE_Name	3-(1-cyclobutylpyrazol-4-yl)-~{N}-[(1~{R})-1-(2,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILES	c1cc(c(cc1F)C(C)Nc2ccn3c(n2)c(cn3)c4cnn(c4)C5CCC5)F
Canonical_SMILES	Fc1ccc(c(c1)[C@H](Nc1ccn2c(n1)c(cn2)c1cnn(c1)C1CCC1)C)F
InChI	1/C21H20F2N6/c1-13(17-9-15(22)5-6-19(17)23)26-20-7-8-28-21(27-20)18(11-25-28)14-10-24-29(12-14)16-3-2-4-16/h5-13,16H,2-4H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C21H20F2N6/c1-13(17-9-15(22)5-6-19(17)23)26-20-7-8-28-21(27-20)18(11-25-28)14-10-24-29(12-14)16-3-2-4-16/h5-13,16H,2-4H2,1H3,(H,26,27)/t13-/m1/s1
AuxInfo	1/1/N:20,16,17,18,1,2,13,14,3,4,5,6,21,7,10,19,9,8,11,15,12,28,29,22,23,27,24,26,25/E:(3,4)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4d6;s5s7;s3;s1d3;s2d9;d8;;d13;s13;;s16;s16;s17s18;;s9s20;d4;d5;s12d15;s6s19s22;s12s14s23;s15s21;s10;s11;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s27;/rC:-4.6191,-2.5033,0;-4.1178,-3.3746,0;-3.1152,-1.6382,0;2.416,-3.0792,0;3.2858,-.5036,0;3.9548,-2.5802,0;3.0028,-2.2695,0;2.6938,-1.3184,0;-2.6139,-2.5095,0;-4.1152,-1.6395,0;-3.1127,-3.3821,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;4.9862,-5.5664,0;4.1772,-4.9786,0;5.574,-4.7573,0;4.7649,-4.1696,0;-.8625,-3.507,0;-.8639,-2.507,0;3.0002,-3.8913,0;2.6938,.311,0;.868,-1.5037,0;3.9559,-3.5818,0;1.736,0,0;-.8653,-1.507,0;-4.6139,-.7727,0;-2.614,-4.2489,0;-5.1191,-2.5018,0;-4.3698,-3.8065,0;-2.8651,-1.2052,0;1.916,-3.0783,0;3.7858,-.5036,0;4.3594,-2.2864,0;-.4337,.2487,0;.868,1.0079,0;5.3907,-5.8602,0;4.6923,-5.9709,0;3.8833,-5.3831,0;3.7727,-4.6847,0;5.8678,-4.3528,0;5.9785,-5.0512,0;5.0588,-3.765,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-.8618,-4.007,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5189971
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189971.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189971.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189971.sdf