CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197543_s0_p7 (2540420)

Formula C₁₈H₂₀FN₄OS

MW 359.44

InChIKey ZZNKSJOSXHEVOQ-JVIIDFBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.2567

PSA 100.69

MR 100.757

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.83379

PM7_Total_Energy_ev -4156.5913

PM7_Electronic_Energy_ev -31126.98467

PM7_Dipole_Debye 26.25011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.263

PM7_LUMO_Energy_ev -4.115

PM7_COSMO_Area_square_ang 366.65

PM7_COSMO_Volue_cubic_ang 420.93

PM7_Electron_Affinity_ev 4.115

PM7_Ionization_Energy_ev 11.263

PM7_Energy_Gap_ev 7.148

PM7_Global_Hardness_ev 3.574

PM7_Global_Softness_ev 0.27979854504756574

PM7_Chemical_Potential_ev -7.689

PM7_Electronigativity_ev 7.689

PM7_Back_Donation_Energy_ev -0.8935

PM7_Electrophilicity_ev 8.270945858981534

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

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

Canonical_SMILES C[NH+]([C@H](c1ccc(cc1)Nc1sc2c(n1)c(cc(c2)F)C(=O)N)C)C

InChI 1/C18H19FN4OS/c1-10(23(2)3)11-4-6-13(7-5-11)21-18-22-16-14(17(20)24)8-12(19)9-15(16)25-18/h4-10H,1-3H3,(H2,20,24)(H,21,22)/p+1/fC18H20FN4OS/h21,23H,20H2/q+1

InChI_3D 1S/C18H19FN4OS/c1-10(23(2)3)11-4-6-13(7-5-11)21-18-22-16-14(17(20)24)8-12(19)9-15(16)25-18/h4-10H,1-3H3,(H2,20,24)(H,21,22)/p+1/t10-/m0/s1

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,18,8,11,10,7,12,9,14,13,24,20,21,19,22,23,25/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNNN+OFSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s3d4;s5d6;s6d9;;s7;;;;s8s15;s9d13;s14;s10s13;s16s17s18;d14;s11;s12s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;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;5.4252,-3.4707,0;7.6573,-3.3366,0;7.2913,-4.7026,0;6.2912,-2.9706,0;2.6938,-.3125,0;1.7332,-1.9983,0;4.2858,.5024,0;6.7913,-3.8366,0;.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;5.1752,-3.0377,0;4.9922,-3.7207,0;5.6752,-3.9037,0;7.4072,-2.9036,0;7.9073,-3.7696,0;8.0902,-3.0866,0;7.7243,-4.4526,0;6.8583,-4.9526,0;7.5413,-5.1356,0;6.7242,-2.7206,0;2.1664,-1.7485,0;1.733,-2.4983,0;4.5358,.9354,0;6.3583,-4.0867,0;

Duplicates CHEMBL5197543_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197543_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197543_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197543_s0_p7.sdf

Formula	C₁₈H₂₀FN₄OS
MW	359.44
InChIKey	ZZNKSJOSXHEVOQ-JVIIDFBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.2567
PSA	100.69
MR	100.757
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.83379
PM7_Total_Energy_ev	-4156.5913
PM7_Electronic_Energy_ev	-31126.98467
PM7_Dipole_Debye	26.25011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.263
PM7_LUMO_Energy_ev	-4.115
PM7_COSMO_Area_square_ang	366.65
PM7_COSMO_Volue_cubic_ang	420.93
PM7_Electron_Affinity_ev	4.115
PM7_Ionization_Energy_ev	11.263
PM7_Energy_Gap_ev	7.148
PM7_Global_Hardness_ev	3.574
PM7_Global_Softness_ev	0.27979854504756574
PM7_Chemical_Potential_ev	-7.689
PM7_Electronigativity_ev	7.689
PM7_Back_Donation_Energy_ev	-0.8935
PM7_Electrophilicity_ev	8.270945858981534
OPENEYE_Name	[(1~{S})-1-[4-[(4-carbamoyl-6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]ethyl]-dimethyl-ammonium
SMILES	c1cc(ccc1C(C)[NH+](C)C)Nc2nc3c(cc(cc3s2)F)C(=O)N
Canonical_SMILES	C[NH+]([C@H](c1ccc(cc1)Nc1sc2c(n1)c(cc(c2)F)C(=O)N)C)C
InChI	1/C18H19FN4OS/c1-10(23(2)3)11-4-6-13(7-5-11)21-18-22-16-14(17(20)24)8-12(19)9-15(16)25-18/h4-10H,1-3H3,(H2,20,24)(H,21,22)/p+1/fC18H20FN4OS/h21,23H,20H2/q+1
InChI_3D	1S/C18H19FN4OS/c1-10(23(2)3)11-4-6-13(7-5-11)21-18-22-16-14(17(20)24)8-12(19)9-15(16)25-18/h4-10H,1-3H3,(H2,20,24)(H,21,22)/p+1/t10-/m0/s1
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,18,8,11,10,7,12,9,14,13,24,20,21,19,22,23,25/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNNN+OFSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s3d4;s5d6;s6d9;;s7;;;;s8s15;s9d13;s14;s10s13;s16s17s18;d14;s11;s12s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;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;5.4252,-3.4707,0;7.6573,-3.3366,0;7.2913,-4.7026,0;6.2912,-2.9706,0;2.6938,-.3125,0;1.7332,-1.9983,0;4.2858,.5024,0;6.7913,-3.8366,0;.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;5.1752,-3.0377,0;4.9922,-3.7207,0;5.6752,-3.9037,0;7.4072,-2.9036,0;7.9073,-3.7696,0;8.0902,-3.0866,0;7.7243,-4.4526,0;6.8583,-4.9526,0;7.5413,-5.1356,0;6.7242,-2.7206,0;2.1664,-1.7485,0;1.733,-2.4983,0;4.5358,.9354,0;6.3583,-4.0867,0;
Duplicates	CHEMBL5197543_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197543_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197543_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197543_s0_p7.sdf