CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108689_t0 (9307)

Formula C₁₉H₁₇N₃O₄S₂

MW 415.48

InChIKey AGRCNVHPMXKQRD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 6.2617

PSA 145.34

MR 112.446

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.01287

PM7_Total_Energy_ev -4651.92923

PM7_Electronic_Energy_ev -37203.82712

PM7_Dipole_Debye 5.66755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -1.907

PM7_COSMO_Area_square_ang 376.34

PM7_COSMO_Volue_cubic_ang 467.37

PM7_Electron_Affinity_ev 1.907

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -5.665

PM7_Electronigativity_ev 5.665

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 4.269854310803619

OPENEYE_Name (~{E})-~{N}-(5-ethyl-4-phenyl-thiazol-2-yl)-2-(4-nitrophenyl)ethenesulfonamide

SMILES c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(cc3)[N+](=O)[O-])CC

Canonical_SMILES CCc1sc(nc1c1ccccc1)NS(=O)(=O)/C=C/c1ccc(cc1)[N](=O)O

InChI 1/C19H17N3O4S2/c1-2-17-18(15-6-4-3-5-7-15)20-19(27-17)21-28(25,26)13-12-14-8-10-16(11-9-14)22(23)24/h3-13H,2H2,1H3,(H,20,21)/f/h21H

InChI_3D 1S/C19H18N3O4S2/c1-2-17-18(15-6-4-3-5-7-15)20-19(27-17)21-28(25,26)13-12-14-8-10-16(11-9-14)22(23)24/h3-13H,2H2,1H3,(H,20,21)(H,23,24)/b13-12+

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,16,17,11,10,12,14,13,15,20,21,22,23,24,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(23,24)(25,26)/F:m/E:m/CRV:22.5,28.6/rA:45nCCCCCCCCCCCCCCCCCCCNNN+O-OOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;d13;;s11;w16;;s14s18;s13d15;s15;s12;s22;d22;;;s14s15;s17s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s21;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;1.4057,5.5314,0;3.1023,5.1684,0;1.616,6.5143,0;3.3126,6.1513,0;-.5889,-.8082,0;2.1499,4.8634,0;2.5705,6.8293,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;2.2646,1.2597,0;2.7797,7.8072,0;2.0375,8.4773,0;3.7312,8.1149,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.4738,2.2375,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;.9302,5.3768,0;3.473,4.8328,0;1.2439,6.8483,0;3.7888,6.3038,0;1.465,3.7316,0;3.1587,3.3693,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-1.412,.785,0;-1.1034,1.7361,0;2.6357,.9246,0;

Duplicates CHEMBL108689_t0;CHEMBL108689_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108689_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108689_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108689_t0.sdf

Formula	C₁₉H₁₇N₃O₄S₂
MW	415.48
InChIKey	AGRCNVHPMXKQRD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	6.2617
PSA	145.34
MR	112.446
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.01287
PM7_Total_Energy_ev	-4651.92923
PM7_Electronic_Energy_ev	-37203.82712
PM7_Dipole_Debye	5.66755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-1.907
PM7_COSMO_Area_square_ang	376.34
PM7_COSMO_Volue_cubic_ang	467.37
PM7_Electron_Affinity_ev	1.907
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-5.665
PM7_Electronigativity_ev	5.665
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	4.269854310803619
OPENEYE_Name	(~{E})-~{N}-(5-ethyl-4-phenyl-thiazol-2-yl)-2-(4-nitrophenyl)ethenesulfonamide
SMILES	c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(cc3)[N+](=O)[O-])CC
Canonical_SMILES	CCc1sc(nc1c1ccccc1)NS(=O)(=O)/C=C/c1ccc(cc1)[N](=O)O
InChI	1/C19H17N3O4S2/c1-2-17-18(15-6-4-3-5-7-15)20-19(27-17)21-28(25,26)13-12-14-8-10-16(11-9-14)22(23)24/h3-13H,2H2,1H3,(H,20,21)/f/h21H
InChI_3D	1S/C19H18N3O4S2/c1-2-17-18(15-6-4-3-5-7-15)20-19(27-17)21-28(25,26)13-12-14-8-10-16(11-9-14)22(23)24/h3-13H,2H2,1H3,(H,20,21)(H,23,24)/b13-12+
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,16,17,11,10,12,14,13,15,20,21,22,23,24,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(23,24)(25,26)/F:m/E:m/CRV:22.5,28.6/rA:45nCCCCCCCCCCCCCCCCCCCNNN+O-OOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;d13;;s11;w16;;s14s18;s13d15;s15;s12;s22;d22;;;s14s15;s17s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s21;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;1.4057,5.5314,0;3.1023,5.1684,0;1.616,6.5143,0;3.3126,6.1513,0;-.5889,-.8082,0;2.1499,4.8634,0;2.5705,6.8293,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;2.2646,1.2597,0;2.7797,7.8072,0;2.0375,8.4773,0;3.7312,8.1149,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.4738,2.2375,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;.9302,5.3768,0;3.473,4.8328,0;1.2439,6.8483,0;3.7888,6.3038,0;1.465,3.7316,0;3.1587,3.3693,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-1.412,.785,0;-1.1034,1.7361,0;2.6357,.9246,0;
Duplicates	CHEMBL108689_t0;CHEMBL108689_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108689_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108689_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108689_t0.sdf