CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105380 (5580)

Formula C₁₀H₁₃NO₅S₂

MW 291.34

InChIKey KMDSAQWFHHZZKI-VMIOWZCSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 2.2878

PSA 151.37

MR 66.8925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.83603

PM7_Total_Energy_ev -3420.10229

PM7_Electronic_Energy_ev -20604.57223

PM7_Dipole_Debye 1.316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.412

PM7_COSMO_Area_square_ang 288.16

PM7_COSMO_Volue_cubic_ang 311

PM7_Electron_Affinity_ev 1.412

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 3.5612073550868817

OPENEYE_Name 2-(3-hydroxypropylsulfanyl)-5-sulfamoyl-benzoic acid

SMILES c1cc(cc(c1SCCCO)C(=O)O)S(=O)(=O)N

Canonical_SMILES OCCCSc1ccc(cc1C(=O)O)S(=O)(=O)N

InChI 1/C10H13NO5S2/c11-18(15,16)7-2-3-9(17-5-1-4-12)8(6-7)10(13)14/h2-3,6,12H,1,4-5H2,(H,13,14)(H2,11,15,16)/f/h13H,11H2

InChI_3D 1S/C10H13NO5S2/c11-18(15,16)7-2-3-9(17-5-1-4-12)8(6-7)10(13)14/h2-3,6,12H,1,4-5H2,(H,13,14)(H2,11,15,16)

AuxInfo 1/1/N:8,2,1,9,10,3,6,4,5,7,11,16,12,15,13,14,17,18/E:(13,14)(15,16)/F:8,2,1,9,10,3,6,4,5,7,11,16,15,12,13,14,17,18/E:(15,16)/CRV:18.6/rA:31nCCCCCCCCCCNOOOOOSSHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;s8;;d7;;;s7;s9;s5s10;s6s11d13d14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;-1.7321,-2,0;-2.5981,-2.5,0;-.866,-1.5,0;0,4.0104,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;2.5995,.495,0;-3.4641,-3,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;3.0322,.2444,0;-3.8971,-2.75,0;

Duplicates CHEMBL105380

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105380.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105380.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105380.sdf

Formula	C₁₀H₁₃NO₅S₂
MW	291.34
InChIKey	KMDSAQWFHHZZKI-VMIOWZCSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	2.2878
PSA	151.37
MR	66.8925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.83603
PM7_Total_Energy_ev	-3420.10229
PM7_Electronic_Energy_ev	-20604.57223
PM7_Dipole_Debye	1.316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.412
PM7_COSMO_Area_square_ang	288.16
PM7_COSMO_Volue_cubic_ang	311
PM7_Electron_Affinity_ev	1.412
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	3.5612073550868817
OPENEYE_Name	2-(3-hydroxypropylsulfanyl)-5-sulfamoyl-benzoic acid
SMILES	c1cc(cc(c1SCCCO)C(=O)O)S(=O)(=O)N
Canonical_SMILES	OCCCSc1ccc(cc1C(=O)O)S(=O)(=O)N
InChI	1/C10H13NO5S2/c11-18(15,16)7-2-3-9(17-5-1-4-12)8(6-7)10(13)14/h2-3,6,12H,1,4-5H2,(H,13,14)(H2,11,15,16)/f/h13H,11H2
InChI_3D	1S/C10H13NO5S2/c11-18(15,16)7-2-3-9(17-5-1-4-12)8(6-7)10(13)14/h2-3,6,12H,1,4-5H2,(H,13,14)(H2,11,15,16)
AuxInfo	1/1/N:8,2,1,9,10,3,6,4,5,7,11,16,12,15,13,14,17,18/E:(13,14)(15,16)/F:8,2,1,9,10,3,6,4,5,7,11,16,15,12,13,14,17,18/E:(15,16)/CRV:18.6/rA:31nCCCCCCCCCCNOOOOOSSHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;s8;;d7;;;s7;s9;s5s10;s6s11d13d14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;-1.7321,-2,0;-2.5981,-2.5,0;-.866,-1.5,0;0,4.0104,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;2.5995,.495,0;-3.4641,-3,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;3.0322,.2444,0;-3.8971,-2.75,0;
Duplicates	CHEMBL105380
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105380.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105380.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105380.sdf