CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189956_s0_p0 (2532101)

Formula C₁₆H₁₅FN₄OS

MW 330.38

InChIKey RGHKHQZIJWLVAA-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 4.7712

PSA 122.27

MR 89.697

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.1847

PM7_Total_Energy_ev -3849.99095

PM7_Electronic_Energy_ev -26604.65558

PM7_Dipole_Debye 7.13492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 332.18

PM7_COSMO_Volue_cubic_ang 369.92

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -5.2

PM7_Electronigativity_ev 5.2

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 3.6236933797909407

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

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

Canonical_SMILES Fc1cc2sc(nc2c(c1)C(=O)N)Nc1ccc(cc1)[C@@H](N)C

InChI 1/C16H15FN4OS/c1-8(18)9-2-4-11(5-3-9)20-16-21-14-12(15(19)22)6-10(17)7-13(14)23-16/h2-8H,18H2,1H3,(H2,19,22)(H,20,21)/f/h20H,19H2

InChI_3D 1S/C16H15FN4OS/c1-8(18)9-2-4-11(5-3-9)20-16-21-14-12(15(19)22)6-10(17)7-13(14)23-16/h2-8H,18H2,1H3,(H2,19,22)(H,20,21)/t8-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,6,16,8,11,10,7,12,9,14,13,22,19,18,20,17,21,23/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s3d4;s5d6;s6d9;;s7;;s8s15;s9d13;s14;s16;s10s13;d14;s11;s12s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s18;s18;s19;s19;s20;/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;7.1663,-4.4861,0;6.6662,-3.6201,0;2.6938,-.3125,0;1.7332,-1.9983,0;5.8002,-4.1202,0;4.2858,.5024,0;.0012,-1.9973,0;-.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;7.5993,-4.2361,0;6.7333,-4.7362,0;7.4163,-4.9191,0;7.0992,-3.3701,0;2.1664,-1.7485,0;1.733,-2.4983,0;5.8003,-4.6202,0;5.3672,-3.8702,0;4.5358,.9354,0;

Duplicates CHEMBL5189956_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189956_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189956_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189956_s0_p0.sdf

Formula	C₁₆H₁₅FN₄OS
MW	330.38
InChIKey	RGHKHQZIJWLVAA-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	4.7712
PSA	122.27
MR	89.697
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.1847
PM7_Total_Energy_ev	-3849.99095
PM7_Electronic_Energy_ev	-26604.65558
PM7_Dipole_Debye	7.13492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	332.18
PM7_COSMO_Volue_cubic_ang	369.92
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-5.2
PM7_Electronigativity_ev	5.2
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	3.6236933797909407
OPENEYE_Name	2-[4-[(1~{S})-1-aminoethyl]anilino]-6-fluoro-1,3-benzothiazole-4-carboxamide
SMILES	c1cc(ccc1C(C)N)Nc2nc3c(cc(cc3s2)F)C(=O)N
Canonical_SMILES	Fc1cc2sc(nc2c(c1)C(=O)N)Nc1ccc(cc1)[C@@H](N)C
InChI	1/C16H15FN4OS/c1-8(18)9-2-4-11(5-3-9)20-16-21-14-12(15(19)22)6-10(17)7-13(14)23-16/h2-8H,18H2,1H3,(H2,19,22)(H,20,21)/f/h20H,19H2
InChI_3D	1S/C16H15FN4OS/c1-8(18)9-2-4-11(5-3-9)20-16-21-14-12(15(19)22)6-10(17)7-13(14)23-16/h2-8H,18H2,1H3,(H2,19,22)(H,20,21)/t8-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,6,16,8,11,10,7,12,9,14,13,22,19,18,20,17,21,23/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s3d4;s5d6;s6d9;;s7;;s8s15;s9d13;s14;s16;s10s13;d14;s11;s12s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s18;s18;s19;s19;s20;/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;7.1663,-4.4861,0;6.6662,-3.6201,0;2.6938,-.3125,0;1.7332,-1.9983,0;5.8002,-4.1202,0;4.2858,.5024,0;.0012,-1.9973,0;-.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;7.5993,-4.2361,0;6.7333,-4.7362,0;7.4163,-4.9191,0;7.0992,-3.3701,0;2.1664,-1.7485,0;1.733,-2.4983,0;5.8003,-4.6202,0;5.3672,-3.8702,0;4.5358,.9354,0;
Duplicates	CHEMBL5189956_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189956_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189956_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189956_s0_p0.sdf