CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197456_t0 (2540328)

Formula C₁₃H₁₀F₅N₃O₄S

MW 399.3

InChIKey WWNXDLUYPTZWOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

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 0.97

logP 3.0619

PSA 131.33

MR 83.2563

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.76157

PM7_Total_Energy_ev -5973.63061

PM7_Electronic_Energy_ev -38518.7712

PM7_Dipole_Debye 6.12099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.968

PM7_LUMO_Energy_ev -2.116

PM7_COSMO_Area_square_ang 340.47

PM7_COSMO_Volue_cubic_ang 389.71

PM7_Electron_Affinity_ev 2.116

PM7_Ionization_Energy_ev 9.968

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -6.042

PM7_Electronigativity_ev 6.042

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 4.64923127865512

OPENEYE_Name 2-[(2,2-difluoro-3-hydroxy-propyl)-methyl-amino]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N(C)CC(CO)(F)F

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

InChI 1/C13H10F5N3O4S/c1-20(4-12(14,15)5-22)11-19-10(23)7-2-6(13(16,17)18)3-8(21(24)25)9(7)26-11/h2-3,22H,4-5H2,1H3

InChI_3D 1S/C13H11F5N3O4S/c1-20(4-12(14,15)5-22)11-19-10(23)7-2-6(13(16,17)18)3-8(21(24)25)9(7)26-11/h2-3,22H,4-5H2,1H3,(H,24,25)

AuxInfo 1/0/N:9,1,2,10,11,4,3,5,6,7,8,13,12,24,25,21,22,23,14,15,16,20,18,17,19,26/E:(14,15)(16,17,18)(24,25)/CRV:21.5/rA:36nCCCCCCCCCCCCCNNN+O-OOOFFFFFSHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;s4;s10s11;s7d8;s8s9s10;s5;s16;d7;d16;s11;s12;s12;s12;s13;s13;s6s8;s1;s2;s9;s9;s9;s10;s10;s11;s11;s20;/rC:.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;5.2056,1.0084,0;6.9379,.009,0;-.8653,-.5013,0;6.0717,.5087,0;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;7.8041,-.4907,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;6.5715,1.3749,0;5.572,-.3575,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;4.9557,.5754,0;5.4554,1.4415,0;7.1878,.4421,0;6.688,-.4241,0;8.237,-.2406,0;

Duplicates CHEMBL5197456_t0;CHEMBL5197456_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197456_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197456_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197456_t0.sdf

Formula	C₁₃H₁₀F₅N₃O₄S
MW	399.3
InChIKey	WWNXDLUYPTZWOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
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	0.97
logP	3.0619
PSA	131.33
MR	83.2563
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.76157
PM7_Total_Energy_ev	-5973.63061
PM7_Electronic_Energy_ev	-38518.7712
PM7_Dipole_Debye	6.12099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.968
PM7_LUMO_Energy_ev	-2.116
PM7_COSMO_Area_square_ang	340.47
PM7_COSMO_Volue_cubic_ang	389.71
PM7_Electron_Affinity_ev	2.116
PM7_Ionization_Energy_ev	9.968
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-6.042
PM7_Electronigativity_ev	6.042
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	4.64923127865512
OPENEYE_Name	2-[(2,2-difluoro-3-hydroxy-propyl)-methyl-amino]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N(C)CC(CO)(F)F
Canonical_SMILES	OCC(CN(c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O)C)(F)F
InChI	1/C13H10F5N3O4S/c1-20(4-12(14,15)5-22)11-19-10(23)7-2-6(13(16,17)18)3-8(21(24)25)9(7)26-11/h2-3,22H,4-5H2,1H3
InChI_3D	1S/C13H11F5N3O4S/c1-20(4-12(14,15)5-22)11-19-10(23)7-2-6(13(16,17)18)3-8(21(24)25)9(7)26-11/h2-3,22H,4-5H2,1H3,(H,24,25)
AuxInfo	1/0/N:9,1,2,10,11,4,3,5,6,7,8,13,12,24,25,21,22,23,14,15,16,20,18,17,19,26/E:(14,15)(16,17,18)(24,25)/CRV:21.5/rA:36nCCCCCCCCCCCCCNNN+O-OOOFFFFFSHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;s4;s10s11;s7d8;s8s9s10;s5;s16;d7;d16;s11;s12;s12;s12;s13;s13;s6s8;s1;s2;s9;s9;s9;s10;s10;s11;s11;s20;/rC:.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;5.2056,1.0084,0;6.9379,.009,0;-.8653,-.5013,0;6.0717,.5087,0;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;7.8041,-.4907,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;6.5715,1.3749,0;5.572,-.3575,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;4.9557,.5754,0;5.4554,1.4415,0;7.1878,.4421,0;6.688,-.4241,0;8.237,-.2406,0;
Duplicates	CHEMBL5197456_t0;CHEMBL5197456_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197456_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197456_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197456_t0.sdf