CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188045 (2529984)

Formula C₁₉H₁₈F₂N₆O

MW 384.39

InChIKey LFMSEVITEUIVHU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.1094

PSA 80.27

MR 99.9545

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.0955

PM7_Total_Energy_ev -4917.37511

PM7_Electronic_Energy_ev -38579.13276

PM7_Dipole_Debye 8.95566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.127

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 371.08

PM7_COSMO_Volue_cubic_ang 443.51

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 8.127

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -4.433

PM7_Electronigativity_ev 4.433

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 2.659920005414185

OPENEYE_Name 2-[4-[5-[[(1~{R})-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]ethanol

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

Canonical_SMILES OCCn1ncc(c1)c1cnn2c1nc(cc2)N[C@@H](c1cc(F)ccc1F)C

InChI 1/C19H18F2N6O/c1-12(15-8-14(20)2-3-17(15)21)24-18-4-5-27-19(25-18)16(10-23-27)13-9-22-26(11-13)6-7-28/h2-5,8-12,28H,6-7H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H18F2N6O/c1-12(15-8-14(20)2-3-17(15)21)24-18-4-5-27-19(25-18)16(10-23-27)13-9-22-26(11-13)6-7-28/h2-5,8-12,28H,6-7H2,1H3,(H,24,25)/t12-/m1/s1

AuxInfo 1/1/N:16,1,2,13,14,17,18,3,4,5,6,19,7,10,9,8,11,15,12,27,28,20,21,25,22,23,24,26/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4d6;s5s7;s3;s1d3;s2d9;d8;;d13;s13;;;s17;s9s16;d4;d5;s12d15;s6s17s20;s12s14s21;s15s19;s18;s10;s11;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s25;s26;/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;-.8625,-3.507,0;2.6938,-4.8424,0;2.3846,-5.7934,0;-.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;2.0755,-6.7444,0;-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;-.3625,-3.5063,0;-1.3625,-3.5077,0;-.8618,-4.007,0;2.2182,-4.6878,0;3.1693,-4.997,0;2.8601,-5.948,0;1.9091,-5.6389,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;2.41,-7.1161,0;

Duplicates CHEMBL5188045

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188045.sdf

Formula	C₁₉H₁₈F₂N₆O
MW	384.39
InChIKey	LFMSEVITEUIVHU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.1094
PSA	80.27
MR	99.9545
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.0955
PM7_Total_Energy_ev	-4917.37511
PM7_Electronic_Energy_ev	-38579.13276
PM7_Dipole_Debye	8.95566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.127
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	371.08
PM7_COSMO_Volue_cubic_ang	443.51
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	8.127
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-4.433
PM7_Electronigativity_ev	4.433
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	2.659920005414185
OPENEYE_Name	2-[4-[5-[[(1~{R})-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]ethanol
SMILES	c1cc(c(cc1F)C(C)Nc2ccn3c(n2)c(cn3)c4cnn(c4)CCO)F
Canonical_SMILES	OCCn1ncc(c1)c1cnn2c1nc(cc2)N[C@@H](c1cc(F)ccc1F)C
InChI	1/C19H18F2N6O/c1-12(15-8-14(20)2-3-17(15)21)24-18-4-5-27-19(25-18)16(10-23-27)13-9-22-26(11-13)6-7-28/h2-5,8-12,28H,6-7H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H18F2N6O/c1-12(15-8-14(20)2-3-17(15)21)24-18-4-5-27-19(25-18)16(10-23-27)13-9-22-26(11-13)6-7-28/h2-5,8-12,28H,6-7H2,1H3,(H,24,25)/t12-/m1/s1
AuxInfo	1/1/N:16,1,2,13,14,17,18,3,4,5,6,19,7,10,9,8,11,15,12,27,28,20,21,25,22,23,24,26/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4d6;s5s7;s3;s1d3;s2d9;d8;;d13;s13;;;s17;s9s16;d4;d5;s12d15;s6s17s20;s12s14s21;s15s19;s18;s10;s11;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s25;s26;/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;-.8625,-3.507,0;2.6938,-4.8424,0;2.3846,-5.7934,0;-.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;2.0755,-6.7444,0;-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;-.3625,-3.5063,0;-1.3625,-3.5077,0;-.8618,-4.007,0;2.2182,-4.6878,0;3.1693,-4.997,0;2.8601,-5.948,0;1.9091,-5.6389,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;2.41,-7.1161,0;
Duplicates	CHEMBL5188045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188045.sdf