CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191579_t0 (2533918)

Formula C₁₅H₈F₃N₃O₃S

MW 367.31

InChIKey OKAOHYJESABSLI-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 4.8147

PSA 119.89

MR 87.6772

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.82905

PM7_Total_Energy_ev -4965.12313

PM7_Electronic_Energy_ev -31452.35997

PM7_Dipole_Debye 3.97844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -2.262

PM7_COSMO_Area_square_ang 332.19

PM7_COSMO_Volue_cubic_ang 366.02

PM7_Electron_Affinity_ev 2.262

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 7.145

PM7_Global_Hardness_ev 3.5725

PM7_Global_Softness_ev 0.27991602519244224

PM7_Chemical_Potential_ev -5.8345

PM7_Electronigativity_ev 5.8345

PM7_Back_Donation_Energy_ev -0.893125

PM7_Electrophilicity_ev 4.7643653254023794

OPENEYE_Name 2-anilino-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1ccc(cc1)Nc2nc(=O)c3cc(cc(c3s2)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES O[N](=O)c1cc(cc2c1sc(Nc1ccccc1)nc2=O)C(F)(F)F

InChI 1/C15H8F3N3O3S/c16-15(17,18)8-6-10-12(11(7-8)21(23)24)25-14(20-13(10)22)19-9-4-2-1-3-5-9/h1-7H,(H,19,20,22)/f/h19H

InChI_3D 1S/C15H9F3N3O3S/c16-15(17,18)8-6-10-12(11(7-8)21(23)24)25-14(20-13(10)22)19-9-4-2-1-3-5-9/h1-7H,(H,23,24)(H,19,20,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,8,11,12,13,14,15,22,23,24,17,16,18,20,19,21,25/E:(2,3)(4,5)(16,17,18)(23,24)/F:m/E:m/CRV:21.5/rA:33nCCCCCCCCCCCCCCCNNN+O-OOFFFSHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6d7;d4s5;s7;s8d11;s8;;s9;s13d14;s10s14;s11;s18;d13;d18;s15;s15;s15;s12s14;s1;s2;s3;s4;s5;s6;s7;s17;/rC:6.9469,.0038,0;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;;5.2056,1.0084,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.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;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;7.38,-.2461,0;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;4.3392,2.0082,0;

Duplicates CHEMBL5191579_t0;CHEMBL5191579_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191579_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191579_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191579_t0.sdf

Formula	C₁₅H₈F₃N₃O₃S
MW	367.31
InChIKey	OKAOHYJESABSLI-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	4.8147
PSA	119.89
MR	87.6772
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.82905
PM7_Total_Energy_ev	-4965.12313
PM7_Electronic_Energy_ev	-31452.35997
PM7_Dipole_Debye	3.97844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-2.262
PM7_COSMO_Area_square_ang	332.19
PM7_COSMO_Volue_cubic_ang	366.02
PM7_Electron_Affinity_ev	2.262
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	7.145
PM7_Global_Hardness_ev	3.5725
PM7_Global_Softness_ev	0.27991602519244224
PM7_Chemical_Potential_ev	-5.8345
PM7_Electronigativity_ev	5.8345
PM7_Back_Donation_Energy_ev	-0.893125
PM7_Electrophilicity_ev	4.7643653254023794
OPENEYE_Name	2-anilino-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1ccc(cc1)Nc2nc(=O)c3cc(cc(c3s2)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	O[N](=O)c1cc(cc2c1sc(Nc1ccccc1)nc2=O)C(F)(F)F
InChI	1/C15H8F3N3O3S/c16-15(17,18)8-6-10-12(11(7-8)21(23)24)25-14(20-13(10)22)19-9-4-2-1-3-5-9/h1-7H,(H,19,20,22)/f/h19H
InChI_3D	1S/C15H9F3N3O3S/c16-15(17,18)8-6-10-12(11(7-8)21(23)24)25-14(20-13(10)22)19-9-4-2-1-3-5-9/h1-7H,(H,23,24)(H,19,20,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,8,11,12,13,14,15,22,23,24,17,16,18,20,19,21,25/E:(2,3)(4,5)(16,17,18)(23,24)/F:m/E:m/CRV:21.5/rA:33nCCCCCCCCCCCCCCCNNN+O-OOFFFSHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6d7;d4s5;s7;s8d11;s8;;s9;s13d14;s10s14;s11;s18;d13;d18;s15;s15;s15;s12s14;s1;s2;s3;s4;s5;s6;s7;s17;/rC:6.9469,.0038,0;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;;5.2056,1.0084,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.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;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;7.38,-.2461,0;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;4.3392,2.0082,0;
Duplicates	CHEMBL5191579_t0;CHEMBL5191579_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191579_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191579_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191579_t0.sdf