CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185326_p0_t1 (2527100)

Formula C₁₇H₁₄F₃N₄O₃S

MW 411.38

InChIKey OZJLXAQRFCOGLM-WEASEIKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.6165

PSA 134.9

MR 103.09

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.93058

PM7_Total_Energy_ev -5471.3999

PM7_Electronic_Energy_ev -40448.47652

PM7_Dipole_Debye 21.28277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.466

PM7_LUMO_Energy_ev -4.61

PM7_COSMO_Area_square_ang 355.39

PM7_COSMO_Volue_cubic_ang 430.42

PM7_Electron_Affinity_ev 4.61

PM7_Ionization_Energy_ev 12.466

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -8.538

PM7_Electronigativity_ev 8.538

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 9.279206211812628

OPENEYE_Name [4-[methyl-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]amino]phenyl]methylammonium

SMILES c1cc(ccc1C[NH3+])N(c2nc(=O)c3cc(cc(c3s2)N(=O)=O)C(F)(F)F)C

Canonical_SMILES [NH3+]Cc1ccc(cc1)N(c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)N(=O)=O)C

InChI 1/C17H13F3N4O3S/c1-23(11-4-2-9(8-21)3-5-11)16-22-15(25)12-6-10(17(18,19)20)7-13(24(26)27)14(12)28-16/h2-7H,8,21H2,1H3/p+1/fC17H14F3N4O3S/h21H/q+1

InChI_3D 1S/C17H13F3N4O3S/c1-23(11-4-2-9(8-21)3-5-11)16-22-15(25)12-6-10(17(18,19)20)7-13(24(26)27)14(12)28-16/h2-7H,8,21H2,1H3/p+1

AuxInfo 1/1/N:15,1,2,3,4,5,6,16,8,9,10,7,11,12,13,14,17,25,26,27,21,18,19,20,22,23,24,28/E:(2,3)(4,5)(18,19,20)(26,27)/F:m/E:m/CRV:24.5/rA:42nCCCCCCCCCCCCCCCCCNNNN+OOOFFFSHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s6;s7d11;s7;;;s8;s9;s13d14;s10s14s15;s11;s16;d13;d20;d20;s17;s17;s17;s12s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s21;s21;s21;/rC:6.0825,-.499,0;6.9495,1.0038,0;5.2118,.0033,0;6.0788,1.5061,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;6.9469,.0038,0;;5.2056,1.0084,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;7.8131,-.4959,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;8.6793,-.9957,0;2.6037,-1.4989,0;.0019,3.0135,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;6.0834,-.999,0;7.3828,1.2533,0;4.7796,-.2481,0;6.0801,2.0061,0;.8677,-.9977,0;-.4337,1.2543,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;8.063,-.0629,0;7.5632,-.929,0;8.9291,-.5626,0;8.4294,-1.4288,0;9.1124,-1.2455,0;

Duplicates CHEMBL5185326_p0_t1;CHEMBL5185326_p7_t0;CHEMBL5185326_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185326_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185326_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185326_p0_t1.sdf

Formula	C₁₇H₁₄F₃N₄O₃S
MW	411.38
InChIKey	OZJLXAQRFCOGLM-WEASEIKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.6165
PSA	134.9
MR	103.09
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.93058
PM7_Total_Energy_ev	-5471.3999
PM7_Electronic_Energy_ev	-40448.47652
PM7_Dipole_Debye	21.28277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.466
PM7_LUMO_Energy_ev	-4.61
PM7_COSMO_Area_square_ang	355.39
PM7_COSMO_Volue_cubic_ang	430.42
PM7_Electron_Affinity_ev	4.61
PM7_Ionization_Energy_ev	12.466
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-8.538
PM7_Electronigativity_ev	8.538
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	9.279206211812628
OPENEYE_Name	[4-[methyl-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]amino]phenyl]methylammonium
SMILES	c1cc(ccc1C[NH3+])N(c2nc(=O)c3cc(cc(c3s2)N(=O)=O)C(F)(F)F)C
Canonical_SMILES	[NH3+]Cc1ccc(cc1)N(c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)N(=O)=O)C
InChI	1/C17H13F3N4O3S/c1-23(11-4-2-9(8-21)3-5-11)16-22-15(25)12-6-10(17(18,19)20)7-13(24(26)27)14(12)28-16/h2-7H,8,21H2,1H3/p+1/fC17H14F3N4O3S/h21H/q+1
InChI_3D	1S/C17H13F3N4O3S/c1-23(11-4-2-9(8-21)3-5-11)16-22-15(25)12-6-10(17(18,19)20)7-13(24(26)27)14(12)28-16/h2-7H,8,21H2,1H3/p+1
AuxInfo	1/1/N:15,1,2,3,4,5,6,16,8,9,10,7,11,12,13,14,17,25,26,27,21,18,19,20,22,23,24,28/E:(2,3)(4,5)(18,19,20)(26,27)/F:m/E:m/CRV:24.5/rA:42nCCCCCCCCCCCCCCCCCNNNN+OOOFFFSHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s6;s7d11;s7;;;s8;s9;s13d14;s10s14s15;s11;s16;d13;d20;d20;s17;s17;s17;s12s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s21;s21;s21;/rC:6.0825,-.499,0;6.9495,1.0038,0;5.2118,.0033,0;6.0788,1.5061,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;6.9469,.0038,0;;5.2056,1.0084,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;7.8131,-.4959,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;8.6793,-.9957,0;2.6037,-1.4989,0;.0019,3.0135,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;6.0834,-.999,0;7.3828,1.2533,0;4.7796,-.2481,0;6.0801,2.0061,0;.8677,-.9977,0;-.4337,1.2543,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;8.063,-.0629,0;7.5632,-.929,0;8.9291,-.5626,0;8.4294,-1.4288,0;9.1124,-1.2455,0;
Duplicates	CHEMBL5185326_p0_t1;CHEMBL5185326_p7_t0;CHEMBL5185326_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185326_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185326_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185326_p0_t1.sdf