CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198022_s0_p7 (2540928)

Formula C₁₈H₂₀FN₄OS

MW 359.44

InChIKey UMLPZZNKHOYHQP-VIPGZEGJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

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 3.63

logP 3.2567

PSA 98.87

MR 100.757

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.31919

PM7_Total_Energy_ev -4156.37447

PM7_Electronic_Energy_ev -31366.19834

PM7_Dipole_Debye 28.59067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.162

PM7_LUMO_Energy_ev -4.101

PM7_COSMO_Area_square_ang 366.57

PM7_COSMO_Volue_cubic_ang 421.72

PM7_Electron_Affinity_ev 4.101

PM7_Ionization_Energy_ev 11.162

PM7_Energy_Gap_ev 7.061

PM7_Global_Hardness_ev 3.5305

PM7_Global_Softness_ev 0.283245999150262

PM7_Chemical_Potential_ev -7.6315

PM7_Electronigativity_ev 7.6315

PM7_Back_Donation_Energy_ev -0.882625

PM7_Electrophilicity_ev 8.248094073077468

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

SMILES c1cc(ccc1C(C)[NH2+]C)Nc2nc3c(cc(cc3s2)F)C(=O)NC

Canonical_SMILES C[NH2+][C@H](c1ccc(cc1)Nc1sc2c(n1)c(cc(c2)F)C(=O)NC)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)/p+1/fC18H20FN4OS/h20-22H/q+1

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)/p+1/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:45cCCCCCCCCCCCCCCCCCCNNNN+OFSHHHHHHHHHHHHHHHHHHHH/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;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;7.5322,-3.1201,0;.0007,-2.9973,0;4.9343,-4.6202,0;6.6662,-3.6201,0;2.6938,-.3125,0;4.2858,.5024,0;.0012,-1.9973,0;5.8002,-4.1202,0;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;7.7823,-3.5531,0;7.9652,-2.8701,0;7.2822,-2.6871,0;-.4993,-2.9971,0;.5007,-2.9976,0;.0004,-3.4973,0;5.1843,-5.0532,0;4.6842,-4.1872,0;4.5013,-4.8703,0;6.9163,-4.0531,0;4.5358,.9354,0;-.4317,-1.7471,0;5.5502,-3.6872,0;6.0503,-4.5532,0;

Duplicates CHEMBL5198022_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198022_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198022_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198022_s0_p7.sdf

Formula	C₁₈H₂₀FN₄OS
MW	359.44
InChIKey	UMLPZZNKHOYHQP-VIPGZEGJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
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	3.63
logP	3.2567
PSA	98.87
MR	100.757
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.31919
PM7_Total_Energy_ev	-4156.37447
PM7_Electronic_Energy_ev	-31366.19834
PM7_Dipole_Debye	28.59067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.162
PM7_LUMO_Energy_ev	-4.101
PM7_COSMO_Area_square_ang	366.57
PM7_COSMO_Volue_cubic_ang	421.72
PM7_Electron_Affinity_ev	4.101
PM7_Ionization_Energy_ev	11.162
PM7_Energy_Gap_ev	7.061
PM7_Global_Hardness_ev	3.5305
PM7_Global_Softness_ev	0.283245999150262
PM7_Chemical_Potential_ev	-7.6315
PM7_Electronigativity_ev	7.6315
PM7_Back_Donation_Energy_ev	-0.882625
PM7_Electrophilicity_ev	8.248094073077468
OPENEYE_Name	[(1~{S})-1-[4-[[6-fluoro-4-(methylcarbamoyl)-1,3-benzothiazol-2-yl]amino]phenyl]ethyl]-methyl-ammonium
SMILES	c1cc(ccc1C(C)[NH2+]C)Nc2nc3c(cc(cc3s2)F)C(=O)NC
Canonical_SMILES	C[NH2+][C@H](c1ccc(cc1)Nc1sc2c(n1)c(cc(c2)F)C(=O)NC)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)/p+1/fC18H20FN4OS/h20-22H/q+1
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)/p+1/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:45cCCCCCCCCCCCCCCCCCCNNNN+OFSHHHHHHHHHHHHHHHHHHHH/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;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;7.5322,-3.1201,0;.0007,-2.9973,0;4.9343,-4.6202,0;6.6662,-3.6201,0;2.6938,-.3125,0;4.2858,.5024,0;.0012,-1.9973,0;5.8002,-4.1202,0;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;7.7823,-3.5531,0;7.9652,-2.8701,0;7.2822,-2.6871,0;-.4993,-2.9971,0;.5007,-2.9976,0;.0004,-3.4973,0;5.1843,-5.0532,0;4.6842,-4.1872,0;4.5013,-4.8703,0;6.9163,-4.0531,0;4.5358,.9354,0;-.4317,-1.7471,0;5.5502,-3.6872,0;6.0503,-4.5532,0;
Duplicates	CHEMBL5198022_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198022_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198022_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198022_s0_p7.sdf