CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17058 (13313)

Formula C₁₂H₁₀FN₃O₂S

MW 279.29

InChIKey SAYGKHKXGCPTLX-CTZFTVOTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 3.6173

PSA 126.45

MR 70.41

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.88203

PM7_Total_Energy_ev -3401.18373

PM7_Electronic_Energy_ev -20110.57138

PM7_Dipole_Debye 3.36412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 279.24

PM7_COSMO_Volue_cubic_ang 296.25

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -4.9335

PM7_Electronigativity_ev 4.9335

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.070445597325596

OPENEYE_Name 5-(4-fluorophenyl)-2-ureido-thiophene-3-carboxamide

SMILES c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=O)N)F

Canonical_SMILES NC(=O)Nc1sc(cc1C(=O)N)c1ccc(cc1)F

InChI 1/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)/f/h16H,14-15H2

InChI_3D 1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,11,10,12,18,13,14,15,16,17,19/E:(1,2)(3,4)/F:m/E:m/rA:29nCCCCCCCCCCCCNNNOOFSHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5s6;d7;s7;;s11;s12;s10s12;d11;d12;s8;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;1.0015,0,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;2.4741,2.2373,0;1.1805,-1.7228,0;3.4256,2.545,0;2.2648,1.2595,0;2.583,-.7064,0;1.7319,2.9075,0;-4.1211,2.1895,0;.5008,1.5426,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.4739,-2.1276,0;.6831,-1.7744,0;3.5302,3.034,0;3.7967,2.2099,0;2.6359,.9244,0;

Duplicates DB17058

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17058.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17058.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17058.sdf

Formula	C₁₂H₁₀FN₃O₂S
MW	279.29
InChIKey	SAYGKHKXGCPTLX-CTZFTVOTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	3.6173
PSA	126.45
MR	70.41
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.88203
PM7_Total_Energy_ev	-3401.18373
PM7_Electronic_Energy_ev	-20110.57138
PM7_Dipole_Debye	3.36412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	279.24
PM7_COSMO_Volue_cubic_ang	296.25
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-4.9335
PM7_Electronigativity_ev	4.9335
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.070445597325596
OPENEYE_Name	5-(4-fluorophenyl)-2-ureido-thiophene-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=O)N)F
Canonical_SMILES	NC(=O)Nc1sc(cc1C(=O)N)c1ccc(cc1)F
InChI	1/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)/f/h16H,14-15H2
InChI_3D	1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,11,10,12,18,13,14,15,16,17,19/E:(1,2)(3,4)/F:m/E:m/rA:29nCCCCCCCCCCCCNNNOOFSHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5s6;d7;s7;;s11;s12;s10s12;d11;d12;s8;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;1.0015,0,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;2.4741,2.2373,0;1.1805,-1.7228,0;3.4256,2.545,0;2.2648,1.2595,0;2.583,-.7064,0;1.7319,2.9075,0;-4.1211,2.1895,0;.5008,1.5426,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.4739,-2.1276,0;.6831,-1.7744,0;3.5302,3.034,0;3.7967,2.2099,0;2.6359,.9244,0;
Duplicates	DB17058
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17058.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17058.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17058.sdf