CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104000 (4117)

Formula C₉H₁₃NO₅S₂

MW 279.33

InChIKey OUYRCRDEKNDXJI-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP 2.352

PSA 131.29

MR 61.3062

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.34159

PM7_Total_Energy_ev -3296.75388

PM7_Electronic_Energy_ev -19304.5752

PM7_Dipole_Debye 8.29315

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.691

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 274.88

PM7_COSMO_Volue_cubic_ang 292.14

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 10.691

PM7_Energy_Gap_ev 9.438

PM7_Global_Hardness_ev 4.719

PM7_Global_Softness_ev 0.21190930281839374

PM7_Chemical_Potential_ev -5.972

PM7_Electronigativity_ev 5.972

PM7_Back_Donation_Energy_ev -1.17975

PM7_Electrophilicity_ev 3.778849756304302

OPENEYE_Name 4-(3-hydroxypropylsulfonyl)benzenesulfonamide

SMILES c1cc(ccc1S(=O)(=O)CCCO)S(=O)(=O)N

Canonical_SMILES OCCCS(=O)(=O)c1ccc(cc1)S(=O)(=O)N

InChI 1/C9H13NO5S2/c10-17(14,15)9-4-2-8(3-5-9)16(12,13)7-1-6-11/h2-5,11H,1,6-7H2,(H2,10,14,15)/f/h10H2

InChI_3D 1S/C9H13NO5S2/c10-17(14,15)9-4-2-8(3-5-9)16(12,13)7-1-6-11/h2-5,11H,1,6-7H2,(H2,10,14,15)

AuxInfo 1/1/N:7,1,2,3,4,8,9,5,6,10,15,11,12,13,14,16,17/E:(2,3)(4,5)(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:30nCCCCCCCCCNOOOOOSSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;;;;s8;s5s9d11d12;s6s10d13d14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-4,0;0,-2,0;0,4.0104,0;1,-1,0;-1,-1,0;-1,3.0104,0;1,3.0104,0;0,-5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-3,0;.5,-3,0;.5,-4,0;-.5,-4,0;-.5,-2,0;.5,-2,0;-.433,4.2604,0;.433,4.2604,0;.433,-5.25,0;

Duplicates CHEMBL104000

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104000.sdf

Formula	C₉H₁₃NO₅S₂
MW	279.33
InChIKey	OUYRCRDEKNDXJI-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	2.352
PSA	131.29
MR	61.3062
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.34159
PM7_Total_Energy_ev	-3296.75388
PM7_Electronic_Energy_ev	-19304.5752
PM7_Dipole_Debye	8.29315
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.691
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	274.88
PM7_COSMO_Volue_cubic_ang	292.14
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	10.691
PM7_Energy_Gap_ev	9.438
PM7_Global_Hardness_ev	4.719
PM7_Global_Softness_ev	0.21190930281839374
PM7_Chemical_Potential_ev	-5.972
PM7_Electronigativity_ev	5.972
PM7_Back_Donation_Energy_ev	-1.17975
PM7_Electrophilicity_ev	3.778849756304302
OPENEYE_Name	4-(3-hydroxypropylsulfonyl)benzenesulfonamide
SMILES	c1cc(ccc1S(=O)(=O)CCCO)S(=O)(=O)N
Canonical_SMILES	OCCCS(=O)(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C9H13NO5S2/c10-17(14,15)9-4-2-8(3-5-9)16(12,13)7-1-6-11/h2-5,11H,1,6-7H2,(H2,10,14,15)/f/h10H2
InChI_3D	1S/C9H13NO5S2/c10-17(14,15)9-4-2-8(3-5-9)16(12,13)7-1-6-11/h2-5,11H,1,6-7H2,(H2,10,14,15)
AuxInfo	1/1/N:7,1,2,3,4,8,9,5,6,10,15,11,12,13,14,16,17/E:(2,3)(4,5)(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:30nCCCCCCCCCNOOOOOSSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;;;;s8;s5s9d11d12;s6s10d13d14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-4,0;0,-2,0;0,4.0104,0;1,-1,0;-1,-1,0;-1,3.0104,0;1,3.0104,0;0,-5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-3,0;.5,-3,0;.5,-4,0;-.5,-4,0;-.5,-2,0;.5,-2,0;-.433,4.2604,0;.433,4.2604,0;.433,-5.25,0;
Duplicates	CHEMBL104000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104000.sdf