CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195033 (2537696)

Formula C₂₂H₁₉F₂N₅

MW 391.43

InChIKey HOUPVYQTKKURFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.7844

PSA 46.32

MR 110.229

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.96798

PM7_Total_Energy_ev -4818.90132

PM7_Electronic_Energy_ev -39646.29617

PM7_Dipole_Debye 7.92232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 373.86

PM7_COSMO_Volue_cubic_ang 456.12

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 2.607415309551506

OPENEYE_Name 5-[(2~{R})-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(6-methyl-3-pyridyl)pyrazolo[1,5-a]pyrimidine

SMILES c1cc(ncc1c2cnn3c2nc(cc3)N4CCCC4c5cc(ccc5F)F)C

Canonical_SMILES Fc1ccc(c(c1)[C@H]1CCCN1c1ccn2c(n1)c(cn2)c1ccc(nc1)C)F

InChI 1/C22H19F2N5/c1-14-4-5-15(12-25-14)18-13-26-29-10-8-21(27-22(18)29)28-9-2-3-20(28)17-11-16(23)6-7-19(17)24/h4-8,10-13,20H,2-3,9H2,1H3

InChI_3D 1S/C22H19F2N5/c1-14-4-5-15(12-25-14)18-13-26-29-10-8-21(27-22(18)29)28-9-2-3-20(28)17-11-16(23)6-7-19(17)24/h4-8,10-13,20H,2-3,9H2,1H3/t20-/m1/s1

AuxInfo 1/0/N:22,18,19,4,1,2,3,15,20,16,5,6,7,13,8,11,10,9,12,21,17,14,28,29,23,24,25,27,26/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNNNFFHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d6;s7s8;s5;s2d5;s3d10;s4;d9;;d15;s15;;s18;s18;s10s19;s13;s6d13;d7;s14d17;s14s16s24;s17s20s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;/rC:2.3347,-3.0136,0;-4.8379,1.0843,0;-3.9227,1.5001,0;2.6395,-3.966,0;-4.1201,-.4953,0;3.9857,-2.4799,0;3.2858,-.5036,0;3.0028,-2.2695,0;2.6938,-1.3184,0;-3.205,-.0795,0;-4.9319,.0887,0;-3.1016,.9204,0;3.6224,-4.1765,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-1.9473,-2.7152,0;-2.4506,-1.8493,0;-.9704,-2.5019,0;-1.7844,-1.1015,0;3.9272,-5.1289,0;4.3005,-3.4345,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-.8653,-1.507,0;-5.8424,-.325,0;-2.1912,1.334,0;1.8457,-2.9089,0;-5.245,1.3745,0;-3.8757,1.9979,0;2.3038,-4.3366,0;-4.1693,-.9929,0;4.3197,-2.1079,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-2.4033,-2.9203,0;-1.7906,-3.19,0;-2.7869,-1.4793,0;-2.854,-2.1447,0;-.9164,-2.9989,0;-.4704,-2.5011,0;-1.5361,-.6675,0;3.451,-5.2813,0;4.4034,-4.9765,0;4.0796,-5.6051,0;

Duplicates CHEMBL5195033

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195033.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195033.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195033.sdf

Formula	C₂₂H₁₉F₂N₅
MW	391.43
InChIKey	HOUPVYQTKKURFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.7844
PSA	46.32
MR	110.229
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.96798
PM7_Total_Energy_ev	-4818.90132
PM7_Electronic_Energy_ev	-39646.29617
PM7_Dipole_Debye	7.92232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	373.86
PM7_COSMO_Volue_cubic_ang	456.12
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	2.607415309551506
OPENEYE_Name	5-[(2~{R})-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(6-methyl-3-pyridyl)pyrazolo[1,5-a]pyrimidine
SMILES	c1cc(ncc1c2cnn3c2nc(cc3)N4CCCC4c5cc(ccc5F)F)C
Canonical_SMILES	Fc1ccc(c(c1)[C@H]1CCCN1c1ccn2c(n1)c(cn2)c1ccc(nc1)C)F
InChI	1/C22H19F2N5/c1-14-4-5-15(12-25-14)18-13-26-29-10-8-21(27-22(18)29)28-9-2-3-20(28)17-11-16(23)6-7-19(17)24/h4-8,10-13,20H,2-3,9H2,1H3
InChI_3D	1S/C22H19F2N5/c1-14-4-5-15(12-25-14)18-13-26-29-10-8-21(27-22(18)29)28-9-2-3-20(28)17-11-16(23)6-7-19(17)24/h4-8,10-13,20H,2-3,9H2,1H3/t20-/m1/s1
AuxInfo	1/0/N:22,18,19,4,1,2,3,15,20,16,5,6,7,13,8,11,10,9,12,21,17,14,28,29,23,24,25,27,26/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNNNFFHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d6;s7s8;s5;s2d5;s3d10;s4;d9;;d15;s15;;s18;s18;s10s19;s13;s6d13;d7;s14d17;s14s16s24;s17s20s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;/rC:2.3347,-3.0136,0;-4.8379,1.0843,0;-3.9227,1.5001,0;2.6395,-3.966,0;-4.1201,-.4953,0;3.9857,-2.4799,0;3.2858,-.5036,0;3.0028,-2.2695,0;2.6938,-1.3184,0;-3.205,-.0795,0;-4.9319,.0887,0;-3.1016,.9204,0;3.6224,-4.1765,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-1.9473,-2.7152,0;-2.4506,-1.8493,0;-.9704,-2.5019,0;-1.7844,-1.1015,0;3.9272,-5.1289,0;4.3005,-3.4345,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-.8653,-1.507,0;-5.8424,-.325,0;-2.1912,1.334,0;1.8457,-2.9089,0;-5.245,1.3745,0;-3.8757,1.9979,0;2.3038,-4.3366,0;-4.1693,-.9929,0;4.3197,-2.1079,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-2.4033,-2.9203,0;-1.7906,-3.19,0;-2.7869,-1.4793,0;-2.854,-2.1447,0;-.9164,-2.9989,0;-.4704,-2.5011,0;-1.5361,-.6675,0;3.451,-5.2813,0;4.4034,-4.9765,0;4.0796,-5.6051,0;
Duplicates	CHEMBL5195033
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195033.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195033.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195033.sdf