CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194270 (107538)

Formula C₁₇H₁₃FN₂O₃S₂

MW 376.42

InChIKey SHQYAVJAGOQZRY-SDRQFZCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 5.308

PSA 125.88

MR 94.9216

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.10002

PM7_Total_Energy_ev -4340.7663

PM7_Electronic_Energy_ev -31169.33456

PM7_Dipole_Debye 6.87669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 344.33

PM7_COSMO_Volue_cubic_ang 404.7

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 3.4952039933993397

OPENEYE_Name 3-[(4-fluorophenyl)sulfonylamino]-5-phenyl-thiophene-2-carboxamide

SMILES c1ccc(cc1)c2cc(c(s2)C(=O)N)NS(=O)(=O)c3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)S(=O)(=O)Nc1cc(sc1C(=O)N)c1ccccc1

InChI 1/C17H13FN2O3S2/c18-12-6-8-13(9-7-12)25(22,23)20-14-10-15(24-16(14)17(19)21)11-4-2-1-3-5-11/h1-10,20H,(H2,19,21)/f/h19H2

InChI_3D 1S/C17H13FN2O3S2/c18-12-6-8-13(9-7-12)25(22,23)20-14-10-15(24-16(14)17(19)21)11-4-2-1-3-5-11/h1-10,20H,(H2,19,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,16,17,23,18,19,20,21,22,24,25/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:m/E:m/CRV:25.6/rA:38nCCCCCCCCCCCCCCCCCNNOOOFSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s10;s6d7;s8d9;d10s11;d12;s16;s17;s12;d17;;;s13;s15s16;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;.9477,-4.371,0;-.6365,-3.6634,0;1.3576,-3.4532,0;-.2265,-2.7456,0;;-1.2577,1.2604,0;1.0015,0,0;-.0473,-4.4714,0;.7726,-2.6358,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;1.5883,-.8097,0;3.007,.5893,0;2.0935,-2.1306,0;.2674,-1.3149,0;-.4551,-5.3845,0;.5008,1.5426,0;1.1805,-1.7228,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;1.2405,-4.7763,0;-1.1337,-3.7158,0;1.8551,-3.403,0;-.5211,-2.3416,0;-.2944,-.4041,0;2.103,2.5724,0;2.9498,2.3912,0;2.0856,-.7581,0;

Duplicates ChEBI194270

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194270.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194270.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194270.sdf

Formula	C₁₇H₁₃FN₂O₃S₂
MW	376.42
InChIKey	SHQYAVJAGOQZRY-SDRQFZCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	5.308
PSA	125.88
MR	94.9216
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.10002
PM7_Total_Energy_ev	-4340.7663
PM7_Electronic_Energy_ev	-31169.33456
PM7_Dipole_Debye	6.87669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	344.33
PM7_COSMO_Volue_cubic_ang	404.7
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	3.4952039933993397
OPENEYE_Name	3-[(4-fluorophenyl)sulfonylamino]-5-phenyl-thiophene-2-carboxamide
SMILES	c1ccc(cc1)c2cc(c(s2)C(=O)N)NS(=O)(=O)c3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)S(=O)(=O)Nc1cc(sc1C(=O)N)c1ccccc1
InChI	1/C17H13FN2O3S2/c18-12-6-8-13(9-7-12)25(22,23)20-14-10-15(24-16(14)17(19)21)11-4-2-1-3-5-11/h1-10,20H,(H2,19,21)/f/h19H2
InChI_3D	1S/C17H13FN2O3S2/c18-12-6-8-13(9-7-12)25(22,23)20-14-10-15(24-16(14)17(19)21)11-4-2-1-3-5-11/h1-10,20H,(H2,19,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,16,17,23,18,19,20,21,22,24,25/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:m/E:m/CRV:25.6/rA:38nCCCCCCCCCCCCCCCCCNNOOOFSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s10;s6d7;s8d9;d10s11;d12;s16;s17;s12;d17;;;s13;s15s16;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;.9477,-4.371,0;-.6365,-3.6634,0;1.3576,-3.4532,0;-.2265,-2.7456,0;;-1.2577,1.2604,0;1.0015,0,0;-.0473,-4.4714,0;.7726,-2.6358,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;1.5883,-.8097,0;3.007,.5893,0;2.0935,-2.1306,0;.2674,-1.3149,0;-.4551,-5.3845,0;.5008,1.5426,0;1.1805,-1.7228,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;1.2405,-4.7763,0;-1.1337,-3.7158,0;1.8551,-3.403,0;-.5211,-2.3416,0;-.2944,-.4041,0;2.103,2.5724,0;2.9498,2.3912,0;2.0856,-.7581,0;
Duplicates	ChEBI194270
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194270.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194270.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194270.sdf