CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104961 (5149)

Formula C₁₀H₁₃NO₇S₂

MW 323.34

InChIKey FCPZETADVJQVHV-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP 1.7485

PSA 157.59

MR 67.7787

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.10899

PM7_Total_Energy_ev -4009.88865

PM7_Electronic_Energy_ev -26021.60973

PM7_Dipole_Debye 8.04308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.732

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 293.32

PM7_COSMO_Volue_cubic_ang 329.04

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 10.732

PM7_Energy_Gap_ev 9.259

PM7_Global_Hardness_ev 4.6295

PM7_Global_Softness_ev 0.21600604816934874

PM7_Chemical_Potential_ev -6.1025

PM7_Electronigativity_ev 6.1025

PM7_Back_Donation_Energy_ev -1.157375

PM7_Electrophilicity_ev 4.0220872934442164

OPENEYE_Name methyl 2-(2-hydroxyethylsulfonyl)-5-sulfamoyl-benzoate

SMILES c1cc(c(cc1S(=O)(=O)N)C(=O)OC)S(=O)(=O)CCO

Canonical_SMILES OCCS(=O)(=O)c1ccc(cc1C(=O)OC)S(=O)(=O)N

InChI 1/C10H13NO7S2/c1-18-10(13)8-6-7(20(11,16)17)2-3-9(8)19(14,15)5-4-12/h2-3,6,12H,4-5H2,1H3,(H2,11,16,17)/f/h11H2

InChI_3D 1S/C10H13NO7S2/c1-18-10(13)8-6-7(20(11,16)17)2-3-9(8)19(14,15)5-4-12/h2-3,6,12H,4-5H2,1H3,(H2,11,16,17)

AuxInfo 1/1/N:8,1,2,9,10,3,5,4,6,7,11,17,12,13,14,15,16,18,19,20/E:(14,15)(16,17)/F:m/E:m/CRV:19.6,20.6/rA:33nCCCCCCCCCCNOOOOOOOSSHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;s9;;d7;;;;;s9;s7s8;s6s10d13d14;s5s11d15d16;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;3.467,1.995,0;0,5.7604,0;0,4.7604,0;0,-2,0;1.7379,3.0001,0;-1,3.7604,0;1,3.7604,0;1,-1,0;-1,-1,0;0,6.7604,0;2.5995,1.4976,0;0,3.7604,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;-.5,5.7604,0;.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;.433,-2.25,0;-.433,-2.25,0;-.433,7.0104,0;

Duplicates CHEMBL104961

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104961.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104961.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104961.sdf

Formula	C₁₀H₁₃NO₇S₂
MW	323.34
InChIKey	FCPZETADVJQVHV-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	1.7485
PSA	157.59
MR	67.7787
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.10899
PM7_Total_Energy_ev	-4009.88865
PM7_Electronic_Energy_ev	-26021.60973
PM7_Dipole_Debye	8.04308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.732
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	293.32
PM7_COSMO_Volue_cubic_ang	329.04
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	10.732
PM7_Energy_Gap_ev	9.259
PM7_Global_Hardness_ev	4.6295
PM7_Global_Softness_ev	0.21600604816934874
PM7_Chemical_Potential_ev	-6.1025
PM7_Electronigativity_ev	6.1025
PM7_Back_Donation_Energy_ev	-1.157375
PM7_Electrophilicity_ev	4.0220872934442164
OPENEYE_Name	methyl 2-(2-hydroxyethylsulfonyl)-5-sulfamoyl-benzoate
SMILES	c1cc(c(cc1S(=O)(=O)N)C(=O)OC)S(=O)(=O)CCO
Canonical_SMILES	OCCS(=O)(=O)c1ccc(cc1C(=O)OC)S(=O)(=O)N
InChI	1/C10H13NO7S2/c1-18-10(13)8-6-7(20(11,16)17)2-3-9(8)19(14,15)5-4-12/h2-3,6,12H,4-5H2,1H3,(H2,11,16,17)/f/h11H2
InChI_3D	1S/C10H13NO7S2/c1-18-10(13)8-6-7(20(11,16)17)2-3-9(8)19(14,15)5-4-12/h2-3,6,12H,4-5H2,1H3,(H2,11,16,17)
AuxInfo	1/1/N:8,1,2,9,10,3,5,4,6,7,11,17,12,13,14,15,16,18,19,20/E:(14,15)(16,17)/F:m/E:m/CRV:19.6,20.6/rA:33nCCCCCCCCCCNOOOOOOOSSHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;s9;;d7;;;;;s9;s7s8;s6s10d13d14;s5s11d15d16;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;3.467,1.995,0;0,5.7604,0;0,4.7604,0;0,-2,0;1.7379,3.0001,0;-1,3.7604,0;1,3.7604,0;1,-1,0;-1,-1,0;0,6.7604,0;2.5995,1.4976,0;0,3.7604,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;-.5,5.7604,0;.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;.433,-2.25,0;-.433,-2.25,0;-.433,7.0104,0;
Duplicates	CHEMBL104961
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104961.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104961.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104961.sdf