CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195375 (2538081)

Formula C₂₂H₂₂F₂N₆O

MW 424.46

InChIKey NMLNFZDWCDBUBQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.4686

PSA 69.27

MR 112.185

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.87223

PM7_Total_Energy_ev -5340.15841

PM7_Electronic_Energy_ev -46200.62314

PM7_Dipole_Debye 5.81511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.157

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 385.85

PM7_COSMO_Volue_cubic_ang 493.32

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.157

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 2.49692043810025

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

SMILES c1cc(c(cc1F)C(C)Nc2ccn3c(n2)c(cn3)c4cnn(c4)C5CCOCC5)F

Canonical_SMILES Fc1ccc(c(c1)[C@H](Nc1ccn2c(n1)c(cn2)c1cnn(c1)C1CCOCC1)C)F

InChI 1/C22H22F2N6O/c1-14(18-10-16(23)2-3-20(18)24)27-21-4-7-29-22(28-21)19(12-26-29)15-11-25-30(13-15)17-5-8-31-9-6-17/h2-4,7,10-14,17H,5-6,8-9H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C22H22F2N6O/c1-14(18-10-16(23)2-3-20(18)24)27-21-4-7-29-22(28-21)19(12-26-29)15-11-25-30(13-15)17-5-8-31-9-6-17/h2-4,7,10-14,17H,5-6,8-9H2,1H3,(H,27,28)/t14-/m1/s1

AuxInfo 1/1/N:21,1,2,13,16,17,14,18,19,3,4,5,6,22,7,10,20,9,8,11,15,12,30,31,23,24,28,25,27,26,29/E:(5,6)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4d6;s5s7;s3;s1d3;s2d9;d8;;d13;s13;;;s16;s17;s16s17;;s9s21;d4;d5;s12d15;s6s20s23;s12s14s24;s15s22;s18s19;s10;s11;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s28;/rC:-4.6191,-2.5033,0;-4.1178,-3.3746,0;-3.1152,-1.6382,0;3.9533,-2.5798,0;3.2858,-.5036,0;2.4151,-3.0804,0;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;1.8431,-6.3412,0;3.4524,-5.6931,0;2.2186,-7.2737,0;3.828,-6.6255,0;2.4619,-5.5557,0;-.8625,-3.507,0;-.8639,-2.507,0;3.9581,-3.5801,0;2.6938,.311,0;.868,-1.5037,0;3.0029,-3.8914,0;1.736,0,0;-.8653,-1.507,0;3.2129,-7.4205,0;-4.6139,-.7727,0;-2.614,-4.2489,0;-5.1191,-2.5018,0;-4.3698,-3.8065,0;-2.8651,-1.2052,0;4.3574,-2.2852,0;3.7858,-.5036,0;1.9151,-3.0805,0;-.4337,.2487,0;.868,1.0079,0;1.5096,-5.9687,0;1.4185,-6.6053,0;3.9415,-5.5892,0;3.4346,-5.1934,0;1.7292,-7.3761,0;2.2335,-7.7734,0;4.1636,-6.9961,0;4.2518,-6.3602,0;2.0209,-5.32,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-.8618,-4.007,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5195375

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195375.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195375.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195375.sdf

Formula	C₂₂H₂₂F₂N₆O
MW	424.46
InChIKey	NMLNFZDWCDBUBQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.4686
PSA	69.27
MR	112.185
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.87223
PM7_Total_Energy_ev	-5340.15841
PM7_Electronic_Energy_ev	-46200.62314
PM7_Dipole_Debye	5.81511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.157
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	385.85
PM7_COSMO_Volue_cubic_ang	493.32
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.157
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	2.49692043810025
OPENEYE_Name	~{N}-[(1~{R})-1-(2,5-difluorophenyl)ethyl]-3-(1-tetrahydropyran-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILES	c1cc(c(cc1F)C(C)Nc2ccn3c(n2)c(cn3)c4cnn(c4)C5CCOCC5)F
Canonical_SMILES	Fc1ccc(c(c1)[C@H](Nc1ccn2c(n1)c(cn2)c1cnn(c1)C1CCOCC1)C)F
InChI	1/C22H22F2N6O/c1-14(18-10-16(23)2-3-20(18)24)27-21-4-7-29-22(28-21)19(12-26-29)15-11-25-30(13-15)17-5-8-31-9-6-17/h2-4,7,10-14,17H,5-6,8-9H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C22H22F2N6O/c1-14(18-10-16(23)2-3-20(18)24)27-21-4-7-29-22(28-21)19(12-26-29)15-11-25-30(13-15)17-5-8-31-9-6-17/h2-4,7,10-14,17H,5-6,8-9H2,1H3,(H,27,28)/t14-/m1/s1
AuxInfo	1/1/N:21,1,2,13,16,17,14,18,19,3,4,5,6,22,7,10,20,9,8,11,15,12,30,31,23,24,28,25,27,26,29/E:(5,6)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4d6;s5s7;s3;s1d3;s2d9;d8;;d13;s13;;;s16;s17;s16s17;;s9s21;d4;d5;s12d15;s6s20s23;s12s14s24;s15s22;s18s19;s10;s11;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s28;/rC:-4.6191,-2.5033,0;-4.1178,-3.3746,0;-3.1152,-1.6382,0;3.9533,-2.5798,0;3.2858,-.5036,0;2.4151,-3.0804,0;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;1.8431,-6.3412,0;3.4524,-5.6931,0;2.2186,-7.2737,0;3.828,-6.6255,0;2.4619,-5.5557,0;-.8625,-3.507,0;-.8639,-2.507,0;3.9581,-3.5801,0;2.6938,.311,0;.868,-1.5037,0;3.0029,-3.8914,0;1.736,0,0;-.8653,-1.507,0;3.2129,-7.4205,0;-4.6139,-.7727,0;-2.614,-4.2489,0;-5.1191,-2.5018,0;-4.3698,-3.8065,0;-2.8651,-1.2052,0;4.3574,-2.2852,0;3.7858,-.5036,0;1.9151,-3.0805,0;-.4337,.2487,0;.868,1.0079,0;1.5096,-5.9687,0;1.4185,-6.6053,0;3.9415,-5.5892,0;3.4346,-5.1934,0;1.7292,-7.3761,0;2.2335,-7.7734,0;4.1636,-6.9961,0;4.2518,-6.3602,0;2.0209,-5.32,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-.8618,-4.007,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5195375
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195375.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195375.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195375.sdf