CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189956_s0_p7 (2532102)

Formula C₁₆H₁₆FN₄OS

MW 331.39

InChIKey RGHKHQZIJWLVAA-GRCZZAGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.3541

PSA 123.89

MR 90.9547

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.73808

PM7_Total_Energy_ev -3856.88923

PM7_Electronic_Energy_ev -26947.11218

PM7_Dipole_Debye 27.86879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.367

PM7_LUMO_Energy_ev -4.186

PM7_COSMO_Area_square_ang 334.87

PM7_COSMO_Volue_cubic_ang 372.19

PM7_Electron_Affinity_ev 4.186

PM7_Ionization_Energy_ev 11.367

PM7_Energy_Gap_ev 7.181

PM7_Global_Hardness_ev 3.5905

PM7_Global_Softness_ev 0.27851274195794457

PM7_Chemical_Potential_ev -7.7765

PM7_Electronigativity_ev 7.7765

PM7_Back_Donation_Energy_ev -0.897625

PM7_Electrophilicity_ev 8.421383129090655

OPENEYE_Name [(1~{S})-1-[4-[(4-carbamoyl-6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]ethyl]ammonium

SMILES c1cc(ccc1C(C)[NH3+])Nc2nc3c(cc(cc3s2)F)C(=O)N

Canonical_SMILES Fc1cc2sc(nc2c(c1)C(=O)N)Nc1ccc(cc1)[C@@H]([NH3+])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)/p+1/fC16H16FN4OS/h18,20H,19H2/q+1

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)/p+1/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:39cCCCCCCCCCCCCCCCCNNN+NOFSHHHHHHHHHHHHHHHH/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;s19;/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;7.5322,-3.1201,0;6.6662,-3.6201,0;2.6938,-.3125,0;1.7332,-1.9983,0;7.1663,-4.4861,0;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;7.7823,-3.5531,0;7.9652,-2.8701,0;7.2822,-2.6871,0;6.2332,-3.8702,0;2.1664,-1.7485,0;1.733,-2.4983,0;7.5993,-4.2361,0;6.7333,-4.7362,0;4.5358,.9354,0;7.4163,-4.9191,0;

Duplicates CHEMBL5189956_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189956_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189956_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189956_s0_p7.sdf

Formula	C₁₆H₁₆FN₄OS
MW	331.39
InChIKey	RGHKHQZIJWLVAA-GRCZZAGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.3541
PSA	123.89
MR	90.9547
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.73808
PM7_Total_Energy_ev	-3856.88923
PM7_Electronic_Energy_ev	-26947.11218
PM7_Dipole_Debye	27.86879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.367
PM7_LUMO_Energy_ev	-4.186
PM7_COSMO_Area_square_ang	334.87
PM7_COSMO_Volue_cubic_ang	372.19
PM7_Electron_Affinity_ev	4.186
PM7_Ionization_Energy_ev	11.367
PM7_Energy_Gap_ev	7.181
PM7_Global_Hardness_ev	3.5905
PM7_Global_Softness_ev	0.27851274195794457
PM7_Chemical_Potential_ev	-7.7765
PM7_Electronigativity_ev	7.7765
PM7_Back_Donation_Energy_ev	-0.897625
PM7_Electrophilicity_ev	8.421383129090655
OPENEYE_Name	[(1~{S})-1-[4-[(4-carbamoyl-6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]ethyl]ammonium
SMILES	c1cc(ccc1C(C)[NH3+])Nc2nc3c(cc(cc3s2)F)C(=O)N
Canonical_SMILES	Fc1cc2sc(nc2c(c1)C(=O)N)Nc1ccc(cc1)[C@@H]([NH3+])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)/p+1/fC16H16FN4OS/h18,20H,19H2/q+1
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)/p+1/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:39cCCCCCCCCCCCCCCCCNNN+NOFSHHHHHHHHHHHHHHHH/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;s19;/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;7.5322,-3.1201,0;6.6662,-3.6201,0;2.6938,-.3125,0;1.7332,-1.9983,0;7.1663,-4.4861,0;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;7.7823,-3.5531,0;7.9652,-2.8701,0;7.2822,-2.6871,0;6.2332,-3.8702,0;2.1664,-1.7485,0;1.733,-2.4983,0;7.5993,-4.2361,0;6.7333,-4.7362,0;4.5358,.9354,0;7.4163,-4.9191,0;
Duplicates	CHEMBL5189956_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189956_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189956_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189956_s0_p7.sdf