CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197543_s0_p0 (2540419)

Formula C₁₈H₁₉FN₄OS

MW 358.43

InChIKey ZZNKSJOSXHEVOQ-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.6738

PSA 99.49

MR 99.4996

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.91625

PM7_Total_Energy_ev -4149.42341

PM7_Electronic_Energy_ev -30708.40337

PM7_Dipole_Debye 9.02746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 365.1

PM7_COSMO_Volue_cubic_ang 416.07

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 3.4830182794972293

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

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

Canonical_SMILES CN([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)/f/h21H,20H2

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)/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:44cCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHH/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;/rC:6.2934,2.245,0;4.7908,3.1124,0;5.7909,1.3744,0;4.2883,2.2418,0;;.868,1.5138,0;.868,-.4978,0;5.7908,3.1095,0;1.736,-.0012,0;4.7857,1.3684,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;.8675,-1.4978,0;5.4247,4.4755,0;6.2907,5.7076,0;7.7907,4.8417,0;6.2908,3.9756,0;2.6938,-.3125,0;1.7332,-1.9983,0;4.2858,.5024,0;6.7907,4.8416,0;.0012,-1.9973,0;-.8675,1.5032,0;2.6938,1.3169,0;6.7934,2.2457,0;4.5414,3.5457,0;6.0422,.9421,0;3.7883,2.2433,0;-.4327,-.2506,0;.868,2.0138,0;5.1748,4.0425,0;5.6747,4.9086,0;4.9917,4.7255,0;5.8577,5.4576,0;6.7237,5.9577,0;6.0407,6.1406,0;7.7907,5.3417,0;7.7908,4.3417,0;8.2907,4.8417,0;6.7238,3.7256,0;2.1664,-1.7485,0;1.733,-2.4983,0;4.5358,.0694,0;

Duplicates CHEMBL5197543_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197543_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197543_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197543_s0_p0.sdf

Formula	C₁₈H₁₉FN₄OS
MW	358.43
InChIKey	ZZNKSJOSXHEVOQ-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.6738
PSA	99.49
MR	99.4996
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.91625
PM7_Total_Energy_ev	-4149.42341
PM7_Electronic_Energy_ev	-30708.40337
PM7_Dipole_Debye	9.02746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	365.1
PM7_COSMO_Volue_cubic_ang	416.07
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	3.4830182794972293
OPENEYE_Name	2-[4-[(1~{S})-1-(dimethylamino)ethyl]anilino]-6-fluoro-1,3-benzothiazole-4-carboxamide
SMILES	c1cc(ccc1C(C)N(C)C)Nc2nc3c(cc(cc3s2)F)C(=O)N
Canonical_SMILES	CN([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)/f/h21H,20H2
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)/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:44cCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHH/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;/rC:6.2934,2.245,0;4.7908,3.1124,0;5.7909,1.3744,0;4.2883,2.2418,0;;.868,1.5138,0;.868,-.4978,0;5.7908,3.1095,0;1.736,-.0012,0;4.7857,1.3684,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;.8675,-1.4978,0;5.4247,4.4755,0;6.2907,5.7076,0;7.7907,4.8417,0;6.2908,3.9756,0;2.6938,-.3125,0;1.7332,-1.9983,0;4.2858,.5024,0;6.7907,4.8416,0;.0012,-1.9973,0;-.8675,1.5032,0;2.6938,1.3169,0;6.7934,2.2457,0;4.5414,3.5457,0;6.0422,.9421,0;3.7883,2.2433,0;-.4327,-.2506,0;.868,2.0138,0;5.1748,4.0425,0;5.6747,4.9086,0;4.9917,4.7255,0;5.8577,5.4576,0;6.7237,5.9577,0;6.0407,6.1406,0;7.7907,5.3417,0;7.7908,4.3417,0;8.2907,4.8417,0;6.7238,3.7256,0;2.1664,-1.7485,0;1.733,-2.4983,0;4.5358,.0694,0;
Duplicates	CHEMBL5197543_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197543_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197543_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197543_s0_p0.sdf