CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193919 (2536475)

Formula C₂₂H₂₂F₂N₆

MW 408.46

InChIKey VVBWFWNLZZIYSK-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

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 1

XLogP3 0

XLogP 5.27

logP 5.2322

PSA 60.04

MR 111.1

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.46913

PM7_Total_Energy_ev -5045.06951

PM7_Electronic_Energy_ev -42382.12112

PM7_Dipole_Debye 6.90846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.071

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 401.37

PM7_COSMO_Volue_cubic_ang 484.17

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 8.071

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -4.3325

PM7_Electronigativity_ev 4.3325

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 2.5104395145111678

OPENEYE_Name 3-(1-cyclopentylpyrazol-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)C5CCCC5)F

Canonical_SMILES Fc1ccc(c(c1)[C@H](Nc1ccn2c(n1)c(cn2)c1cnn(c1)C1CCCC1)C)F

InChI 1/C22H22F2N6/c1-14(18-10-16(23)6-7-20(18)24)27-21-8-9-29-22(28-21)19(12-26-29)15-11-25-30(13-15)17-4-2-3-5-17/h6-14,17H,2-5H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C22H22F2N6/c1-14(18-10-16(23)6-7-20(18)24)27-21-8-9-29-22(28-21)19(12-26-29)15-11-25-30(13-15)17-4-2-3-5-17/h6-14,17H,2-5H2,1H3,(H,27,28)/t14-/m1/s1

AuxInfo 1/1/N:21,16,17,18,19,1,2,13,14,3,4,5,6,22,7,10,20,9,8,11,15,12,29,30,23,24,28,25,27,26/E:(2,3)(4,5)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4d6;s5s7;s3;s1d3;s2d9;d8;;d13;s13;;s16;s16;s17;s18s19;;s9s21;d4;d5;s12d15;s6s20s23;s12s14s24;s15s22;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;3.5444,-6.7577,0;2.63,-7.1665,0;3.4405,-5.7618,0;1.9581,-6.4198,0;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;-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;3.6992,-7.2332,0;4.0334,-6.6538,0;2.2255,-7.4605,0;2.8803,-7.5993,0;3.9405,-5.7617,0;3.4922,-5.2644,0;1.5545,-6.1247,0;1.623,-6.7908,0;2.0056,-5.3513,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-.8618,-4.007,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5193919

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193919.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193919.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193919.sdf

Formula	C₂₂H₂₂F₂N₆
MW	408.46
InChIKey	VVBWFWNLZZIYSK-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
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	1
XLogP3	0
XLogP	5.27
logP	5.2322
PSA	60.04
MR	111.1
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.46913
PM7_Total_Energy_ev	-5045.06951
PM7_Electronic_Energy_ev	-42382.12112
PM7_Dipole_Debye	6.90846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.071
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	401.37
PM7_COSMO_Volue_cubic_ang	484.17
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	8.071
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-4.3325
PM7_Electronigativity_ev	4.3325
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	2.5104395145111678
OPENEYE_Name	3-(1-cyclopentylpyrazol-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)C5CCCC5)F
Canonical_SMILES	Fc1ccc(c(c1)[C@H](Nc1ccn2c(n1)c(cn2)c1cnn(c1)C1CCCC1)C)F
InChI	1/C22H22F2N6/c1-14(18-10-16(23)6-7-20(18)24)27-21-8-9-29-22(28-21)19(12-26-29)15-11-25-30(13-15)17-4-2-3-5-17/h6-14,17H,2-5H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C22H22F2N6/c1-14(18-10-16(23)6-7-20(18)24)27-21-8-9-29-22(28-21)19(12-26-29)15-11-25-30(13-15)17-4-2-3-5-17/h6-14,17H,2-5H2,1H3,(H,27,28)/t14-/m1/s1
AuxInfo	1/1/N:21,16,17,18,19,1,2,13,14,3,4,5,6,22,7,10,20,9,8,11,15,12,29,30,23,24,28,25,27,26/E:(2,3)(4,5)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4d6;s5s7;s3;s1d3;s2d9;d8;;d13;s13;;s16;s16;s17;s18s19;;s9s21;d4;d5;s12d15;s6s20s23;s12s14s24;s15s22;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;3.5444,-6.7577,0;2.63,-7.1665,0;3.4405,-5.7618,0;1.9581,-6.4198,0;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;-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;3.6992,-7.2332,0;4.0334,-6.6538,0;2.2255,-7.4605,0;2.8803,-7.5993,0;3.9405,-5.7617,0;3.4922,-5.2644,0;1.5545,-6.1247,0;1.623,-6.7908,0;2.0056,-5.3513,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-.8618,-4.007,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5193919
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193919.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193919.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193919.sdf