CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196625 (2539438)

Formula C₂₁H₂₀F₂N₆O

MW 410.43

InChIKey FXVCLKXUKQGHEV-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.0133

PSA 71.34

MR 111.006

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.12841

PM7_Total_Energy_ev -5189.5312

PM7_Electronic_Energy_ev -43611.53165

PM7_Dipole_Debye 9.24733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.952

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 381.9

PM7_COSMO_Volue_cubic_ang 468.97

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 7.952

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -4.166

PM7_Electronigativity_ev 4.166

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 2.2920702588483888

OPENEYE_Name 5-[(2~{R})-2-[5-fluoro-2-(2-fluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1~{H}-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine

SMILES c1cc(cc(c1OCCF)C2CCCN2c3ccn4c(n3)c(cn4)c5cn[nH]c5)F

Canonical_SMILES FCCOc1ccc(cc1[C@H]1CCCN1c1ccn2c(n1)c(cn2)c1c[nH]nc1)F

InChI 1/C21H20F2N6O/c22-6-9-30-19-4-3-15(23)10-16(19)18-2-1-7-28(18)20-5-8-29-21(27-20)17(13-26-29)14-11-24-25-12-14/h3-5,8,10-13,18H,1-2,6-7,9H2,(H,24,25)/f/h24H

InChI_3D 1S/C21H20F2N6O/c22-6-9-30-19-4-3-15(23)10-16(19)18-2-1-7-28(18)20-5-8-29-21(27-20)17(13-26-29)14-11-24-25-12-14/h3-5,8,10-13,18H,1-2,6-7,9H2,(H,24,25)/t18-/m1/s1

AuxInfo 1/1/N:16,17,2,1,13,21,18,14,20,3,4,6,5,7,11,9,8,19,10,15,12,30,29,22,25,23,24,27,26,28/E:(11,12)(24,25)/F:16,17,2,1,13,21,18,14,20,3,6,4,5,7,11,9,8,19,10,15,12,30,29,25,22,23,24,27,26,28/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4d6;s5s7;s3;s1d9;s2d3;d8;;d13;s13;;s16;s16;s9s17;;s20;d4;d5;s12d15;s6s22;s12s14s23;s15s18s19;s10s20;s11;s21;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s25;/rC:-3.9158,1.5033,0;-4.8327,1.0915,0;-4.122,-.4913,0;2.416,-3.0792,0;3.2858,-.5036,0;3.9548,-2.5802,0;3.0028,-2.2695,0;2.6938,-1.3184,0;-3.205,-.0795,0;-3.1065,.9157,0;-4.9405,.0921,0;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;-2.093,2.3202,0;-1.9917,3.3151,0;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;-2.1943,1.3254,0;-5.8527,-.3176,0;-1.8903,4.31,0;-3.8644,2.0006,0;-5.2373,1.3852,0;-4.1712,-.9888,0;1.916,-3.0783,0;3.7858,-.5036,0;4.3594,-2.2864,0;-.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;-2.5904,2.3709,0;-1.5956,2.2696,0;-2.4891,3.3658,0;-1.4942,3.2644,0;4.3604,-3.8757,0;

Duplicates CHEMBL5196625

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196625.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196625.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196625.sdf

Formula	C₂₁H₂₀F₂N₆O
MW	410.43
InChIKey	FXVCLKXUKQGHEV-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.0133
PSA	71.34
MR	111.006
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.12841
PM7_Total_Energy_ev	-5189.5312
PM7_Electronic_Energy_ev	-43611.53165
PM7_Dipole_Debye	9.24733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.952
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	381.9
PM7_COSMO_Volue_cubic_ang	468.97
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	7.952
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-4.166
PM7_Electronigativity_ev	4.166
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	2.2920702588483888
OPENEYE_Name	5-[(2~{R})-2-[5-fluoro-2-(2-fluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1~{H}-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
SMILES	c1cc(cc(c1OCCF)C2CCCN2c3ccn4c(n3)c(cn4)c5cn[nH]c5)F
Canonical_SMILES	FCCOc1ccc(cc1[C@H]1CCCN1c1ccn2c(n1)c(cn2)c1c[nH]nc1)F
InChI	1/C21H20F2N6O/c22-6-9-30-19-4-3-15(23)10-16(19)18-2-1-7-28(18)20-5-8-29-21(27-20)17(13-26-29)14-11-24-25-12-14/h3-5,8,10-13,18H,1-2,6-7,9H2,(H,24,25)/f/h24H
InChI_3D	1S/C21H20F2N6O/c22-6-9-30-19-4-3-15(23)10-16(19)18-2-1-7-28(18)20-5-8-29-21(27-20)17(13-26-29)14-11-24-25-12-14/h3-5,8,10-13,18H,1-2,6-7,9H2,(H,24,25)/t18-/m1/s1
AuxInfo	1/1/N:16,17,2,1,13,21,18,14,20,3,4,6,5,7,11,9,8,19,10,15,12,30,29,22,25,23,24,27,26,28/E:(11,12)(24,25)/F:16,17,2,1,13,21,18,14,20,3,6,4,5,7,11,9,8,19,10,15,12,30,29,25,22,23,24,27,26,28/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4d6;s5s7;s3;s1d9;s2d3;d8;;d13;s13;;s16;s16;s9s17;;s20;d4;d5;s12d15;s6s22;s12s14s23;s15s18s19;s10s20;s11;s21;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s25;/rC:-3.9158,1.5033,0;-4.8327,1.0915,0;-4.122,-.4913,0;2.416,-3.0792,0;3.2858,-.5036,0;3.9548,-2.5802,0;3.0028,-2.2695,0;2.6938,-1.3184,0;-3.205,-.0795,0;-3.1065,.9157,0;-4.9405,.0921,0;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;-2.093,2.3202,0;-1.9917,3.3151,0;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;-2.1943,1.3254,0;-5.8527,-.3176,0;-1.8903,4.31,0;-3.8644,2.0006,0;-5.2373,1.3852,0;-4.1712,-.9888,0;1.916,-3.0783,0;3.7858,-.5036,0;4.3594,-2.2864,0;-.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;-2.5904,2.3709,0;-1.5956,2.2696,0;-2.4891,3.3658,0;-1.4942,3.2644,0;4.3604,-3.8757,0;
Duplicates	CHEMBL5196625
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196625.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196625.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196625.sdf