CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198022_s0_p0 (2540927)

Formula C₁₈H₁₉FN₄OS

MW 358.43

InChIKey UMLPZZNKHOYHQP-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.6738

PSA 94.29

MR 99.4996

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.88885

PM7_Total_Energy_ev -4149.31218

PM7_Electronic_Energy_ev -30909.57615

PM7_Dipole_Debye 6.77498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 368.9

PM7_COSMO_Volue_cubic_ang 416.3

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 3.449535569790964

OPENEYE_Name 6-fluoro-~{N}-methyl-2-[4-[(1~{S})-1-(methylamino)ethyl]anilino]-1,3-benzothiazole-4-carboxamide

SMILES c1cc(ccc1C(C)NC)Nc2nc3c(cc(cc3s2)F)C(=O)NC

Canonical_SMILES CN[C@H](c1ccc(cc1)Nc1nc2c(s1)cc(cc2C(=O)NC)F)C

InChI 1/C18H19FN4OS/c1-10(20-2)11-4-6-13(7-5-11)22-18-23-16-14(17(24)21-3)8-12(19)9-15(16)25-18/h4-10,20H,1-3H3,(H,21,24)(H,22,23)/f/h21-22H

InChI_3D 1S/C18H19FN4OS/c1-10(20-2)11-4-6-13(7-5-11)22-18-23-16-14(17(24)21-3)8-12(19)9-15(16)25-18/h4-10,20H,1-3H3,(H,21,24)(H,22,23)/t10-/m0/s1

AuxInfo 1/1/N:15,17,16,1,2,3,4,5,6,18,8,11,10,7,12,9,14,13,24,22,21,20,19,23,25/E:(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s3d4;s5d6;s6d9;;s7;;;;s8s15;s9d13;s10s13;s14s16;s17s18;d14;s11;s12s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;s21;s22;/rC:4.7911,-2.1076,0;6.2936,-1.24,0;4.2885,-1.2371,0;5.791,-.3695,0;;.868,1.5138,0;.868,-.4978,0;5.7912,-2.1046,0;1.736,-.0012,0;4.7859,-.3636,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;.8675,-1.4978,0;6.7913,-3.8366,0;.0007,-2.9973,0;8.0233,-2.9705,0;6.2912,-2.9706,0;2.6938,-.3125,0;4.2858,.5024,0;.0012,-1.9973,0;7.1572,-2.4706,0;1.7332,-1.9983,0;-.8675,1.5032,0;2.6938,1.3169,0;4.5418,-2.541,0;6.7936,-1.2407,0;3.7885,-1.2386,0;6.0422,.0628,0;-.4327,-.2506,0;.868,2.0138,0;7.2243,-3.5866,0;6.3583,-4.0867,0;7.0413,-4.2696,0;-.4993,-2.9971,0;.5007,-2.9976,0;.0004,-3.4973,0;8.2732,-2.5375,0;7.7733,-3.4036,0;8.4563,-3.2205,0;5.8582,-3.2207,0;4.5358,.9354,0;-.4317,-1.7471,0;7.1572,-1.9706,0;

Duplicates CHEMBL5198022_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198022_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198022_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198022_s0_p0.sdf

Formula	C₁₈H₁₉FN₄OS
MW	358.43
InChIKey	UMLPZZNKHOYHQP-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.6738
PSA	94.29
MR	99.4996
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.88885
PM7_Total_Energy_ev	-4149.31218
PM7_Electronic_Energy_ev	-30909.57615
PM7_Dipole_Debye	6.77498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	368.9
PM7_COSMO_Volue_cubic_ang	416.3
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	3.449535569790964
OPENEYE_Name	6-fluoro-~{N}-methyl-2-[4-[(1~{S})-1-(methylamino)ethyl]anilino]-1,3-benzothiazole-4-carboxamide
SMILES	c1cc(ccc1C(C)NC)Nc2nc3c(cc(cc3s2)F)C(=O)NC
Canonical_SMILES	CN[C@H](c1ccc(cc1)Nc1nc2c(s1)cc(cc2C(=O)NC)F)C
InChI	1/C18H19FN4OS/c1-10(20-2)11-4-6-13(7-5-11)22-18-23-16-14(17(24)21-3)8-12(19)9-15(16)25-18/h4-10,20H,1-3H3,(H,21,24)(H,22,23)/f/h21-22H
InChI_3D	1S/C18H19FN4OS/c1-10(20-2)11-4-6-13(7-5-11)22-18-23-16-14(17(24)21-3)8-12(19)9-15(16)25-18/h4-10,20H,1-3H3,(H,21,24)(H,22,23)/t10-/m0/s1
AuxInfo	1/1/N:15,17,16,1,2,3,4,5,6,18,8,11,10,7,12,9,14,13,24,22,21,20,19,23,25/E:(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s3d4;s5d6;s6d9;;s7;;;;s8s15;s9d13;s10s13;s14s16;s17s18;d14;s11;s12s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;s21;s22;/rC:4.7911,-2.1076,0;6.2936,-1.24,0;4.2885,-1.2371,0;5.791,-.3695,0;;.868,1.5138,0;.868,-.4978,0;5.7912,-2.1046,0;1.736,-.0012,0;4.7859,-.3636,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;.8675,-1.4978,0;6.7913,-3.8366,0;.0007,-2.9973,0;8.0233,-2.9705,0;6.2912,-2.9706,0;2.6938,-.3125,0;4.2858,.5024,0;.0012,-1.9973,0;7.1572,-2.4706,0;1.7332,-1.9983,0;-.8675,1.5032,0;2.6938,1.3169,0;4.5418,-2.541,0;6.7936,-1.2407,0;3.7885,-1.2386,0;6.0422,.0628,0;-.4327,-.2506,0;.868,2.0138,0;7.2243,-3.5866,0;6.3583,-4.0867,0;7.0413,-4.2696,0;-.4993,-2.9971,0;.5007,-2.9976,0;.0004,-3.4973,0;8.2732,-2.5375,0;7.7733,-3.4036,0;8.4563,-3.2205,0;5.8582,-3.2207,0;4.5358,.9354,0;-.4317,-1.7471,0;7.1572,-1.9706,0;
Duplicates	CHEMBL5198022_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198022_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198022_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198022_s0_p0.sdf