CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189613_t0 (2531706)

Formula C₁₇H₁₂F₃N₃O₄S

MW 411.36

InChIKey OFLVTVWSZIEHJH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 4.2583

PSA 131.33

MR 98.7063

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.8552

PM7_Total_Energy_ev -5560.03246

PM7_Electronic_Energy_ev -38626.7848

PM7_Dipole_Debye 5.34381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -2.084

PM7_COSMO_Area_square_ang 368.46

PM7_COSMO_Volue_cubic_ang 423.48

PM7_Electron_Affinity_ev 2.084

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -5.7575

PM7_Electronigativity_ev 5.7575

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 4.5118832516673475

OPENEYE_Name 2-[4-(hydroxymethyl)-~{N}-methyl-anilino]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1cc(ccc1CO)N(c2nc(=O)c3cc(cc(c3s2)[N+](=O)[O-])C(F)(F)F)C

Canonical_SMILES OCc1ccc(cc1)N(c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O)C

InChI 1/C17H12F3N3O4S/c1-22(11-4-2-9(8-24)3-5-11)16-21-15(25)12-6-10(17(18,19)20)7-13(23(26)27)14(12)28-16/h2-7,24H,8H2,1H3

InChI_3D 1S/C17H13F3N3O4S/c1-22(11-4-2-9(8-24)3-5-11)16-21-15(25)12-6-10(17(18,19)20)7-13(23(26)27)14(12)28-16/h2-7,24H,8H2,1H3,(H,26,27)

AuxInfo 1/0/N:15,1,2,3,4,5,6,16,8,9,10,7,11,12,13,14,17,25,26,27,18,19,20,24,22,21,23,28/E:(2,3)(4,5)(18,19,20)(26,27)/CRV:23.5/rA:40nCCCCCCCCCCCCCCCCCNNN+O-OOOFFFSHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s6;s7d11;s7;;;s8;s9;s13d14;s10s14s15;s11;s20;d13;d20;s16;s17;s17;s17;s12s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s24;/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;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;8.6793,-.9957,0;-.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;9.1122,-.7455,0;

Duplicates CHEMBL5189613_t0;CHEMBL5189613_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189613_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189613_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189613_t0.sdf

Formula	C₁₇H₁₂F₃N₃O₄S
MW	411.36
InChIKey	OFLVTVWSZIEHJH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	4.2583
PSA	131.33
MR	98.7063
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.8552
PM7_Total_Energy_ev	-5560.03246
PM7_Electronic_Energy_ev	-38626.7848
PM7_Dipole_Debye	5.34381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-2.084
PM7_COSMO_Area_square_ang	368.46
PM7_COSMO_Volue_cubic_ang	423.48
PM7_Electron_Affinity_ev	2.084
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-5.7575
PM7_Electronigativity_ev	5.7575
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	4.5118832516673475
OPENEYE_Name	2-[4-(hydroxymethyl)-~{N}-methyl-anilino]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1cc(ccc1CO)N(c2nc(=O)c3cc(cc(c3s2)[N+](=O)[O-])C(F)(F)F)C
Canonical_SMILES	OCc1ccc(cc1)N(c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O)C
InChI	1/C17H12F3N3O4S/c1-22(11-4-2-9(8-24)3-5-11)16-21-15(25)12-6-10(17(18,19)20)7-13(23(26)27)14(12)28-16/h2-7,24H,8H2,1H3
InChI_3D	1S/C17H13F3N3O4S/c1-22(11-4-2-9(8-24)3-5-11)16-21-15(25)12-6-10(17(18,19)20)7-13(23(26)27)14(12)28-16/h2-7,24H,8H2,1H3,(H,26,27)
AuxInfo	1/0/N:15,1,2,3,4,5,6,16,8,9,10,7,11,12,13,14,17,25,26,27,18,19,20,24,22,21,23,28/E:(2,3)(4,5)(18,19,20)(26,27)/CRV:23.5/rA:40nCCCCCCCCCCCCCCCCCNNN+O-OOOFFFSHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s6;s7d11;s7;;;s8;s9;s13d14;s10s14s15;s11;s20;d13;d20;s16;s17;s17;s17;s12s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s24;/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;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;8.6793,-.9957,0;-.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;9.1122,-.7455,0;
Duplicates	CHEMBL5189613_t0;CHEMBL5189613_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189613_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189613_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189613_t0.sdf