CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187105 (2528997)

Formula C₁₇H₁₇FN₄OS

MW 344.41

InChIKey CWTSSRABGHQCLL-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.6111

PSA 80.21

MR 92.6577

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.63306

PM7_Total_Energy_ev -3998.31218

PM7_Electronic_Energy_ev -28815.04671

PM7_Dipole_Debye 4.26993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 347.97

PM7_COSMO_Volue_cubic_ang 391.32

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 2.743616005121639

OPENEYE_Name ~{N}-[(5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl]-4-methyl-5-(2-methylpyrazol-3-yl)thiazol-2-amine

SMILES c1cc(c(c2c1OCC2)CNc3nc(c(s3)c4ccnn4C)C)F

Canonical_SMILES Cc1nc(sc1c1ccnn1C)NCc1c(F)ccc2c1CCO2

InChI 1/C17H17FN4OS/c1-10-16(14-5-7-20-22(14)2)24-17(21-10)19-9-12-11-6-8-23-15(11)4-3-13(12)18/h3-5,7H,6,8-9H2,1-2H3,(H,19,21)/f/h19H

InChI_3D 1S/C17H17FN4OS/c1-10-16(14-5-7-20-22(14)2)24-17(21-10)19-9-12-11-6-8-23-15(11)4-3-13(12)18/h3-5,7H,6,8-9H2,1-2H3,(H,19,21)

AuxInfo 1/1/N:15,16,2,1,3,13,4,14,17,11,5,6,8,9,7,10,12,23,21,18,19,20,22,24/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3;s9;d10;;s5;s13;s11;;s6;d4;s11d12;s9s16s18;s12s17;s7s14;s8;s10s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;/rC:6.8356,.6008,0;5.878,.9082,0;;-.3065,.9518,0;6.2865,-1.0567,0;5.3374,-.7417,0;7.0365,-.3847,0;5.1289,.237,0;1.0015,0,0;1.5883,-.8097,0;1.2752,-1.7595,0;2.8971,-1.7638,0;6.6939,-1.9778,0;7.6957,-1.8749,0;.3233,-2.0657,0;2.2648,1.2595,0;4.5923,-1.4086,0;.5008,1.5426,0;2.0845,-2.3494,0;1.3133,.9518,0;3.8472,-2.0756,0;7.9074,-.8904,0;4.1781,.5469,0;2.5886,-.8079,0;7.2079,.9344,0;5.7737,1.3972,0;-.2944,-.4041,0;-.7821,1.1061,0;6.7966,-2.4671,0;6.218,-2.1311,0;8.1929,-1.9283,0;7.6946,-2.3749,0;.4764,-2.5417,0;.1702,-1.5897,0;-.1527,-2.2188,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;4.9258,-1.7812,0;4.2588,-1.0361,0;3.9498,-2.565,0;

Duplicates CHEMBL5187105

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187105.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187105.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187105.sdf

Formula	C₁₇H₁₇FN₄OS
MW	344.41
InChIKey	CWTSSRABGHQCLL-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.6111
PSA	80.21
MR	92.6577
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.63306
PM7_Total_Energy_ev	-3998.31218
PM7_Electronic_Energy_ev	-28815.04671
PM7_Dipole_Debye	4.26993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	347.97
PM7_COSMO_Volue_cubic_ang	391.32
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	2.743616005121639
OPENEYE_Name	~{N}-[(5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl]-4-methyl-5-(2-methylpyrazol-3-yl)thiazol-2-amine
SMILES	c1cc(c(c2c1OCC2)CNc3nc(c(s3)c4ccnn4C)C)F
Canonical_SMILES	Cc1nc(sc1c1ccnn1C)NCc1c(F)ccc2c1CCO2
InChI	1/C17H17FN4OS/c1-10-16(14-5-7-20-22(14)2)24-17(21-10)19-9-12-11-6-8-23-15(11)4-3-13(12)18/h3-5,7H,6,8-9H2,1-2H3,(H,19,21)/f/h19H
InChI_3D	1S/C17H17FN4OS/c1-10-16(14-5-7-20-22(14)2)24-17(21-10)19-9-12-11-6-8-23-15(11)4-3-13(12)18/h3-5,7H,6,8-9H2,1-2H3,(H,19,21)
AuxInfo	1/1/N:15,16,2,1,3,13,4,14,17,11,5,6,8,9,7,10,12,23,21,18,19,20,22,24/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3;s9;d10;;s5;s13;s11;;s6;d4;s11d12;s9s16s18;s12s17;s7s14;s8;s10s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;/rC:6.8356,.6008,0;5.878,.9082,0;;-.3065,.9518,0;6.2865,-1.0567,0;5.3374,-.7417,0;7.0365,-.3847,0;5.1289,.237,0;1.0015,0,0;1.5883,-.8097,0;1.2752,-1.7595,0;2.8971,-1.7638,0;6.6939,-1.9778,0;7.6957,-1.8749,0;.3233,-2.0657,0;2.2648,1.2595,0;4.5923,-1.4086,0;.5008,1.5426,0;2.0845,-2.3494,0;1.3133,.9518,0;3.8472,-2.0756,0;7.9074,-.8904,0;4.1781,.5469,0;2.5886,-.8079,0;7.2079,.9344,0;5.7737,1.3972,0;-.2944,-.4041,0;-.7821,1.1061,0;6.7966,-2.4671,0;6.218,-2.1311,0;8.1929,-1.9283,0;7.6946,-2.3749,0;.4764,-2.5417,0;.1702,-1.5897,0;-.1527,-2.2188,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;4.9258,-1.7812,0;4.2588,-1.0361,0;3.9498,-2.565,0;
Duplicates	CHEMBL5187105
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187105.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187105.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187105.sdf