CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187607 (2529527)

Formula C₂₀H₂₀F₂N₆O

MW 398.42

InChIKey LNCLNCFOGMZULV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.2887

PSA 56.98

MR 114.074

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.19953

PM7_Total_Energy_ev -5068.18126

PM7_Electronic_Energy_ev -41890.85854

PM7_Dipole_Debye 8.59835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.645

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 371.63

PM7_COSMO_Volue_cubic_ang 455.31

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 7.645

PM7_Energy_Gap_ev 7.082

PM7_Global_Hardness_ev 3.541

PM7_Global_Softness_ev 0.2824060999717594

PM7_Chemical_Potential_ev -4.104

PM7_Electronigativity_ev 4.104

PM7_Back_Donation_Energy_ev -0.88525

PM7_Electrophilicity_ev 2.3782569895509744

OPENEYE_Name 1-[5-[(2~{R})-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-imidazolidin-2-one

SMILES c1cc(c(cc1F)C2CCCN2c3ccn4c(n3)c(cn4)N5C(=O)N(CC5)C)F

Canonical_SMILES Fc1ccc(c(c1)[C@H]1CCCN1c1ccn2c(n1)c(cn2)N1CCN(C1=O)C)F

InChI 1/C20H20F2N6O/c1-25-9-10-27(20(25)29)17-12-23-28-8-6-18(24-19(17)28)26-7-2-3-16(26)14-11-13(21)4-5-15(14)22/h4-6,8,11-12,16H,2-3,7,9-10H2,1H3

InChI_3D 1S/C20H20F2N6O/c1-25-9-10-27(20(25)29)17-12-23-28-8-6-18(24-19(17)28)26-7-2-3-16(26)14-11-13(21)4-5-15(14)22/h4-6,8,11-12,16H,2-3,7,9-10H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:20,14,15,1,2,10,16,11,18,17,3,4,7,5,8,19,6,12,9,13,28,29,21,22,26,25,24,23,27/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s1d3;s2d5;d6;;d10;s10;;;s14;s14;;s17;s5s15;;d4;s9d12;s9s11s21;s6s13s17;s12s16s19;s13s18s20;d13;s7;s8;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;/rC:-4.8379,1.0843,0;-3.9227,1.5001,0;-4.1201,-.4953,0;3.2858,-.5036,0;-3.205,-.0795,0;2.6938,-1.3184,0;-4.9319,.0887,0;-3.1016,.9204,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;2.4131,-3.0791,0;-1.9473,-2.7152,0;-2.4506,-1.8493,0;-.9704,-2.5019,0;3.9555,-2.5779,0;3.9539,-3.5779,0;-1.7844,-1.1015,0;2.6975,-4.8432,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;3.0028,-2.2695,0;-.8653,-1.507,0;3.0041,-3.8913,0;1.4131,-3.0789,0;-5.8424,-.325,0;-2.1912,1.334,0;-5.245,1.3745,0;-3.8757,1.9979,0;-4.1693,-.9929,0;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;4.0594,-2.0888,0;4.4527,-2.6305,0;4.4512,-3.5254,0;4.0591,-4.0667,0;-1.5361,-.6675,0;3.1735,-4.9964,0;2.2216,-4.6899,0;2.5443,-5.3191,0;

Duplicates CHEMBL5187607

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187607.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187607.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187607.sdf

Formula	C₂₀H₂₀F₂N₆O
MW	398.42
InChIKey	LNCLNCFOGMZULV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.2887
PSA	56.98
MR	114.074
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.19953
PM7_Total_Energy_ev	-5068.18126
PM7_Electronic_Energy_ev	-41890.85854
PM7_Dipole_Debye	8.59835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.645
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	371.63
PM7_COSMO_Volue_cubic_ang	455.31
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	7.645
PM7_Energy_Gap_ev	7.082
PM7_Global_Hardness_ev	3.541
PM7_Global_Softness_ev	0.2824060999717594
PM7_Chemical_Potential_ev	-4.104
PM7_Electronigativity_ev	4.104
PM7_Back_Donation_Energy_ev	-0.88525
PM7_Electrophilicity_ev	2.3782569895509744
OPENEYE_Name	1-[5-[(2~{R})-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-imidazolidin-2-one
SMILES	c1cc(c(cc1F)C2CCCN2c3ccn4c(n3)c(cn4)N5C(=O)N(CC5)C)F
Canonical_SMILES	Fc1ccc(c(c1)[C@H]1CCCN1c1ccn2c(n1)c(cn2)N1CCN(C1=O)C)F
InChI	1/C20H20F2N6O/c1-25-9-10-27(20(25)29)17-12-23-28-8-6-18(24-19(17)28)26-7-2-3-16(26)14-11-13(21)4-5-15(14)22/h4-6,8,11-12,16H,2-3,7,9-10H2,1H3
InChI_3D	1S/C20H20F2N6O/c1-25-9-10-27(20(25)29)17-12-23-28-8-6-18(24-19(17)28)26-7-2-3-16(26)14-11-13(21)4-5-15(14)22/h4-6,8,11-12,16H,2-3,7,9-10H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:20,14,15,1,2,10,16,11,18,17,3,4,7,5,8,19,6,12,9,13,28,29,21,22,26,25,24,23,27/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s1d3;s2d5;d6;;d10;s10;;;s14;s14;;s17;s5s15;;d4;s9d12;s9s11s21;s6s13s17;s12s16s19;s13s18s20;d13;s7;s8;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;/rC:-4.8379,1.0843,0;-3.9227,1.5001,0;-4.1201,-.4953,0;3.2858,-.5036,0;-3.205,-.0795,0;2.6938,-1.3184,0;-4.9319,.0887,0;-3.1016,.9204,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;2.4131,-3.0791,0;-1.9473,-2.7152,0;-2.4506,-1.8493,0;-.9704,-2.5019,0;3.9555,-2.5779,0;3.9539,-3.5779,0;-1.7844,-1.1015,0;2.6975,-4.8432,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;3.0028,-2.2695,0;-.8653,-1.507,0;3.0041,-3.8913,0;1.4131,-3.0789,0;-5.8424,-.325,0;-2.1912,1.334,0;-5.245,1.3745,0;-3.8757,1.9979,0;-4.1693,-.9929,0;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;4.0594,-2.0888,0;4.4527,-2.6305,0;4.4512,-3.5254,0;4.0591,-4.0667,0;-1.5361,-.6675,0;3.1735,-4.9964,0;2.2216,-4.6899,0;2.5443,-5.3191,0;
Duplicates	CHEMBL5187607
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187607.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187607.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187607.sdf