CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13580 (11344)

Formula C₁₃H₁₃N₃O₅S₂

MW 355.38

InChIKey SKVLYVHULOWXTD-OSESTWNINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP 2.974

PSA 162.08

MR 84.9262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.31414

PM7_Total_Energy_ev -4160.68576

PM7_Electronic_Energy_ev -27902.25684

PM7_Dipole_Debye 8.10216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 332.7

PM7_COSMO_Volue_cubic_ang 379.17

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -5.45

PM7_Electronigativity_ev 5.45

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 3.573448026948989

OPENEYE_Name 4-oxo-4-[4-(thiazol-2-ylsulfamoyl)anilino]butanoic acid

SMILES c1cc(ccc1NC(=O)CCC(=O)O)S(=O)(=O)Nc2nccs2

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)CCC(=O)O

InChI 1/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)/f/h15-16,18H

InChI_3D 1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)

AuxInfo 1/1/N:1,2,3,4,12,13,5,6,7,8,10,11,9,14,15,16,17,18,21,19,20,22,23/E:(1,2)(3,4)(18,19)(20,21)/F:1,2,3,4,12,13,5,6,7,8,10,11,9,14,15,16,17,21,18,19,20,22,23/E:(1,2)(3,4)(20,21)/CRV:23.6/rA:36nCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;s10;s11s12;s5d9;s7s10;s9;d10;d11;;;s11;s6s9;s8s16d19d20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s15;s16;s21;/rC:3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;;-.3065,.9519,0;3.1036,5.1813,0;2.683,3.2154,0;1.3131,.9519,0;2.5705,6.8293,0;3.1982,9.7629,0;2.7797,7.8072,0;2.989,8.785,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;1.6191,6.5215,0;4.1496,10.0707,0;3.4516,2.0283,0;1.4959,2.4467,0;2.4559,10.433,0;.5007,1.5426,0;2.4738,2.2375,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.2944,-.4041,0;-.7821,1.1062,0;2.2908,7.9118,0;3.2687,7.7026,0;3.4779,8.6804,0;2.5,8.8896,0;3.7885,6.3131,0;2.6357,.9246,0;2.5605,10.922,0;

Duplicates DB13580

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13580.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13580.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13580.sdf

Formula	C₁₃H₁₃N₃O₅S₂
MW	355.38
InChIKey	SKVLYVHULOWXTD-OSESTWNINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	2.974
PSA	162.08
MR	84.9262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.31414
PM7_Total_Energy_ev	-4160.68576
PM7_Electronic_Energy_ev	-27902.25684
PM7_Dipole_Debye	8.10216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	332.7
PM7_COSMO_Volue_cubic_ang	379.17
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-5.45
PM7_Electronigativity_ev	5.45
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	3.573448026948989
OPENEYE_Name	4-oxo-4-[4-(thiazol-2-ylsulfamoyl)anilino]butanoic acid
SMILES	c1cc(ccc1NC(=O)CCC(=O)O)S(=O)(=O)Nc2nccs2
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)CCC(=O)O
InChI	1/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)/f/h15-16,18H
InChI_3D	1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)
AuxInfo	1/1/N:1,2,3,4,12,13,5,6,7,8,10,11,9,14,15,16,17,18,21,19,20,22,23/E:(1,2)(3,4)(18,19)(20,21)/F:1,2,3,4,12,13,5,6,7,8,10,11,9,14,15,16,17,21,18,19,20,22,23/E:(1,2)(3,4)(20,21)/CRV:23.6/rA:36nCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;s10;s11s12;s5d9;s7s10;s9;d10;d11;;;s11;s6s9;s8s16d19d20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s15;s16;s21;/rC:3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;;-.3065,.9519,0;3.1036,5.1813,0;2.683,3.2154,0;1.3131,.9519,0;2.5705,6.8293,0;3.1982,9.7629,0;2.7797,7.8072,0;2.989,8.785,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;1.6191,6.5215,0;4.1496,10.0707,0;3.4516,2.0283,0;1.4959,2.4467,0;2.4559,10.433,0;.5007,1.5426,0;2.4738,2.2375,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.2944,-.4041,0;-.7821,1.1062,0;2.2908,7.9118,0;3.2687,7.7026,0;3.4779,8.6804,0;2.5,8.8896,0;3.7885,6.3131,0;2.6357,.9246,0;2.5605,10.922,0;
Duplicates	DB13580
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13580.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13580.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13580.sdf