CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195407 (2538121)

Formula C₁₆H₁₆FN₅O₂S

MW 361.39

InChIKey DPFZKILBVWKIDP-VUEOKQGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 2.48

logP 3.5797

PSA 117.27

MR 93.8139

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.69163

PM7_Total_Energy_ev -4344.47416

PM7_Electronic_Energy_ev -31558.72755

PM7_Dipole_Debye 5.62543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -1.587

PM7_COSMO_Area_square_ang 363.78

PM7_COSMO_Volue_cubic_ang 401.42

PM7_Electron_Affinity_ev 1.587

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 7.027

PM7_Global_Hardness_ev 3.5135

PM7_Global_Softness_ev 0.2846164792941511

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -0.878375

PM7_Electrophilicity_ev 3.7021631208196957

OPENEYE_Name 7-(4-fluoro-2-isopropoxy-anilino)-~{N}-methyl-thiazolo[5,4-d]pyrimidine-2-carboxamide

SMILES c1cc(cc(c1Nc2c3c(ncn2)sc(n3)C(=O)NC)OC(C)C)F

Canonical_SMILES CNC(=O)c1sc2c(n1)c(ncn2)Nc1ccc(cc1OC(C)C)F

InChI 1/C16H16FN5O2S/c1-8(2)24-11-6-9(17)4-5-10(11)21-13-12-15(20-7-19-13)25-16(22-12)14(23)18-3/h4-8H,1-3H3,(H,18,23)(H,19,20,21)/f/h18,21H

InChI_3D 1S/C16H16FN5O2S/c1-8(2)24-11-6-9(17)4-5-10(11)21-13-12-15(20-7-19-13)25-16(22-12)14(23)18-3/h4-8H,1-3H3,(H,18,23)(H,19,20,21)

AuxInfo 1/1/N:13,14,15,2,1,3,4,16,8,6,7,5,9,12,10,11,24,21,17,18,20,19,22,23,25/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d5;s5;;s11;;;;s13s14;d4s9;s4d10;s5d11;s6s9;s12s15;d12;s7s16;s8;s10s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s20;s21;/rC:-.8631,-1.4944,0;-1.7339,-1.9965,0;-.8672,-3.4995,0;0,1.0058,0;1.736,-.0012,0;.0012,-1.9973,0;.0036,-2.9974,0;-1.7404,-3.0016,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;.8719,-5.4966,0;1.871,-4.4956,0;5.7857,1.3685,0;.871,-4.4966,0;;.868,1.5138,0;2.6938,-.3125,0;.8675,-1.4978,0;4.7857,1.3684,0;4.7859,-.3636,0;.8701,-3.4966,0;-2.6067,-3.5012,0;2.6938,1.3169,0;-.8622,-.9944,0;-2.1661,-1.745,0;-.866,-3.9995,0;-.4337,1.2545,0;.3719,-5.497,0;1.3719,-5.4961,0;.8724,-5.9966,0;1.8715,-4.9956,0;1.8705,-3.9956,0;2.371,-4.4952,0;5.7857,1.8685,0;5.7858,.8685,0;6.2857,1.3685,0;.371,-4.497,0;1.3004,-1.748,0;4.5357,1.8014,0;

Duplicates CHEMBL5195407

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195407.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195407.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195407.sdf

Formula	C₁₆H₁₆FN₅O₂S
MW	361.39
InChIKey	DPFZKILBVWKIDP-VUEOKQGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	2.48
logP	3.5797
PSA	117.27
MR	93.8139
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.69163
PM7_Total_Energy_ev	-4344.47416
PM7_Electronic_Energy_ev	-31558.72755
PM7_Dipole_Debye	5.62543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-1.587
PM7_COSMO_Area_square_ang	363.78
PM7_COSMO_Volue_cubic_ang	401.42
PM7_Electron_Affinity_ev	1.587
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	7.027
PM7_Global_Hardness_ev	3.5135
PM7_Global_Softness_ev	0.2846164792941511
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-0.878375
PM7_Electrophilicity_ev	3.7021631208196957
OPENEYE_Name	7-(4-fluoro-2-isopropoxy-anilino)-~{N}-methyl-thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILES	c1cc(cc(c1Nc2c3c(ncn2)sc(n3)C(=O)NC)OC(C)C)F
Canonical_SMILES	CNC(=O)c1sc2c(n1)c(ncn2)Nc1ccc(cc1OC(C)C)F
InChI	1/C16H16FN5O2S/c1-8(2)24-11-6-9(17)4-5-10(11)21-13-12-15(20-7-19-13)25-16(22-12)14(23)18-3/h4-8H,1-3H3,(H,18,23)(H,19,20,21)/f/h18,21H
InChI_3D	1S/C16H16FN5O2S/c1-8(2)24-11-6-9(17)4-5-10(11)21-13-12-15(20-7-19-13)25-16(22-12)14(23)18-3/h4-8H,1-3H3,(H,18,23)(H,19,20,21)
AuxInfo	1/1/N:13,14,15,2,1,3,4,16,8,6,7,5,9,12,10,11,24,21,17,18,20,19,22,23,25/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d5;s5;;s11;;;;s13s14;d4s9;s4d10;s5d11;s6s9;s12s15;d12;s7s16;s8;s10s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s20;s21;/rC:-.8631,-1.4944,0;-1.7339,-1.9965,0;-.8672,-3.4995,0;0,1.0058,0;1.736,-.0012,0;.0012,-1.9973,0;.0036,-2.9974,0;-1.7404,-3.0016,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;.8719,-5.4966,0;1.871,-4.4956,0;5.7857,1.3685,0;.871,-4.4966,0;;.868,1.5138,0;2.6938,-.3125,0;.8675,-1.4978,0;4.7857,1.3684,0;4.7859,-.3636,0;.8701,-3.4966,0;-2.6067,-3.5012,0;2.6938,1.3169,0;-.8622,-.9944,0;-2.1661,-1.745,0;-.866,-3.9995,0;-.4337,1.2545,0;.3719,-5.497,0;1.3719,-5.4961,0;.8724,-5.9966,0;1.8715,-4.9956,0;1.8705,-3.9956,0;2.371,-4.4952,0;5.7857,1.8685,0;5.7858,.8685,0;6.2857,1.3685,0;.371,-4.497,0;1.3004,-1.748,0;4.5357,1.8014,0;
Duplicates	CHEMBL5195407
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195407.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195407.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195407.sdf