CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196651 (2539465)

Formula C₁₈H₁₆F₂N₆O₂S

MW 418.42

InChIKey CPXVWAAVVWLAPA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 4.0056

PSA 102.56

MR 102.95

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.9258

PM7_Total_Energy_ev -5239.86462

PM7_Electronic_Energy_ev -41572.35169

PM7_Dipole_Debye 9.33888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 369.35

PM7_COSMO_Volue_cubic_ang 451.52

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 2.728561295296839

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

SMILES c1cc(c(cc1F)C(C)Nc2ccn3c(n2)c(cn3)c4cnn(c4)S(=O)(=O)C)F

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

InChI 1/C18H16F2N6O2S/c1-11(14-7-13(19)3-4-16(14)20)23-17-5-6-25-18(24-17)15(9-21-25)12-8-22-26(10-12)29(2,27)28/h3-11H,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C18H16F2N6O2S/c1-11(14-7-13(19)3-4-16(14)20)23-17-5-6-25-18(24-17)15(9-21-25)12-8-22-26(10-12)29(2,27)28/h3-11H,1-2H3,(H,23,24)/t11-/m1/s1

AuxInfo 1/1/N:16,17,1,2,13,14,3,4,5,6,18,7,10,9,8,11,15,12,27,28,20,19,24,21,23,22,25,26,29/E:(27,28)/F:m/E:m/CRV:29.6/rA:45cCCCCCCCCCCCCCCCCCCNNNNNNOOFFSHHHHHHHHHHHHHHHH/rB:d1;;;;;s4d6;s5s7;s3;s1d3;s2d9;d8;;d13;s13;;;s9s16;d4;d5;s12d15;s6s19;s12s14s20;s15s18;;;s10;s11;s17s22d25d26;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s24;/rC:-4.6191,-2.5033,0;-4.1178,-3.3746,0;-3.1152,-1.6382,0;2.416,-3.0792,0;3.2858,-.5036,0;3.9548,-2.5802,0;3.0028,-2.2695,0;2.6938,-1.3184,0;-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;5.574,-4.7573,0;-.8639,-2.507,0;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;5.3527,-3.3605,0;4.1772,-4.9786,0;-4.6139,-.7727,0;-2.614,-4.2489,0;4.7649,-4.1696,0;-5.1191,-2.5018,0;-4.3698,-3.8065,0;-2.8651,-1.2052,0;1.916,-3.0783,0;3.7858,-.5036,0;4.3594,-2.2864,0;-.4337,.2487,0;.868,1.0079,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-.8618,-4.007,0;5.2801,-5.1618,0;5.8678,-4.3528,0;5.9785,-5.0512,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5196651

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196651.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196651.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196651.sdf

Formula	C₁₈H₁₆F₂N₆O₂S
MW	418.42
InChIKey	CPXVWAAVVWLAPA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	4.0056
PSA	102.56
MR	102.95
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.9258
PM7_Total_Energy_ev	-5239.86462
PM7_Electronic_Energy_ev	-41572.35169
PM7_Dipole_Debye	9.33888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	369.35
PM7_COSMO_Volue_cubic_ang	451.52
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	2.728561295296839
OPENEYE_Name	~{N}-[(1~{R})-1-(2,5-difluorophenyl)ethyl]-3-(1-methylsulfonylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILES	c1cc(c(cc1F)C(C)Nc2ccn3c(n2)c(cn3)c4cnn(c4)S(=O)(=O)C)F
Canonical_SMILES	Fc1ccc(c(c1)[C@H](Nc1ccn2c(n1)c(cn2)c1cnn(c1)S(=O)(=O)C)C)F
InChI	1/C18H16F2N6O2S/c1-11(14-7-13(19)3-4-16(14)20)23-17-5-6-25-18(24-17)15(9-21-25)12-8-22-26(10-12)29(2,27)28/h3-11H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C18H16F2N6O2S/c1-11(14-7-13(19)3-4-16(14)20)23-17-5-6-25-18(24-17)15(9-21-25)12-8-22-26(10-12)29(2,27)28/h3-11H,1-2H3,(H,23,24)/t11-/m1/s1
AuxInfo	1/1/N:16,17,1,2,13,14,3,4,5,6,18,7,10,9,8,11,15,12,27,28,20,19,24,21,23,22,25,26,29/E:(27,28)/F:m/E:m/CRV:29.6/rA:45cCCCCCCCCCCCCCCCCCCNNNNNNOOFFSHHHHHHHHHHHHHHHH/rB:d1;;;;;s4d6;s5s7;s3;s1d3;s2d9;d8;;d13;s13;;;s9s16;d4;d5;s12d15;s6s19;s12s14s20;s15s18;;;s10;s11;s17s22d25d26;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s24;/rC:-4.6191,-2.5033,0;-4.1178,-3.3746,0;-3.1152,-1.6382,0;2.416,-3.0792,0;3.2858,-.5036,0;3.9548,-2.5802,0;3.0028,-2.2695,0;2.6938,-1.3184,0;-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;5.574,-4.7573,0;-.8639,-2.507,0;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;5.3527,-3.3605,0;4.1772,-4.9786,0;-4.6139,-.7727,0;-2.614,-4.2489,0;4.7649,-4.1696,0;-5.1191,-2.5018,0;-4.3698,-3.8065,0;-2.8651,-1.2052,0;1.916,-3.0783,0;3.7858,-.5036,0;4.3594,-2.2864,0;-.4337,.2487,0;.868,1.0079,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-.8618,-4.007,0;5.2801,-5.1618,0;5.8678,-4.3528,0;5.9785,-5.0512,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5196651
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196651.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196651.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196651.sdf