CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104795 (4991)

Formula C₁₁H₁₅NO₄S

MW 257.3

InChIKey SUUOUMWENBLKDE-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.6108

PSA 94.84

MR 62.9154

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.85538

PM7_Total_Energy_ev -3098.23156

PM7_Electronic_Energy_ev -18100.52596

PM7_Dipole_Debye 4.21459

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.187

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 284.44

PM7_COSMO_Volue_cubic_ang 296.4

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 10.187

PM7_Energy_Gap_ev 9.632

PM7_Global_Hardness_ev 4.816

PM7_Global_Softness_ev 0.20764119601328904

PM7_Chemical_Potential_ev -5.371

PM7_Electronigativity_ev 5.371

PM7_Back_Donation_Energy_ev -1.204

PM7_Electrophilicity_ev 2.9949793397009965

OPENEYE_Name 3-(4-sulfamoylphenyl)propyl acetate

SMILES c1cc(ccc1CCCOC(=O)C)S(=O)(=O)N

Canonical_SMILES CC(=O)OCCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C11H15NO4S/c1-9(13)16-8-2-3-10-4-6-11(7-5-10)17(12,14)15/h4-7H,2-3,8H2,1H3,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C11H15NO4S/c1-9(13)16-8-2-3-10-4-6-11(7-5-10)17(12,14)15/h4-7H,2-3,8H2,1H3,(H2,12,14,15)

AuxInfo 1/1/N:8,10,9,1,2,3,4,11,7,5,6,12,13,14,15,16,17/E:(4,5)(6,7)(14,15)/F:m/E:m/CRV:17.6/rA:32nCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s9;s10;;d7;;;s7s11;s6s12d14d15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-4.5,0;1.7321,-4,0;0,-1,0;0,-2,0;0,-3,0;0,4.0104,0;.866,-5.5,0;-1,3.0104,0;1,3.0104,0;0,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-4.433,0;1.4821,-3.567,0;2.1651,-3.75,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates CHEMBL104795

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104795.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104795.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104795.sdf

Formula	C₁₁H₁₅NO₄S
MW	257.3
InChIKey	SUUOUMWENBLKDE-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.6108
PSA	94.84
MR	62.9154
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.85538
PM7_Total_Energy_ev	-3098.23156
PM7_Electronic_Energy_ev	-18100.52596
PM7_Dipole_Debye	4.21459
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.187
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	284.44
PM7_COSMO_Volue_cubic_ang	296.4
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	10.187
PM7_Energy_Gap_ev	9.632
PM7_Global_Hardness_ev	4.816
PM7_Global_Softness_ev	0.20764119601328904
PM7_Chemical_Potential_ev	-5.371
PM7_Electronigativity_ev	5.371
PM7_Back_Donation_Energy_ev	-1.204
PM7_Electrophilicity_ev	2.9949793397009965
OPENEYE_Name	3-(4-sulfamoylphenyl)propyl acetate
SMILES	c1cc(ccc1CCCOC(=O)C)S(=O)(=O)N
Canonical_SMILES	CC(=O)OCCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C11H15NO4S/c1-9(13)16-8-2-3-10-4-6-11(7-5-10)17(12,14)15/h4-7H,2-3,8H2,1H3,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C11H15NO4S/c1-9(13)16-8-2-3-10-4-6-11(7-5-10)17(12,14)15/h4-7H,2-3,8H2,1H3,(H2,12,14,15)
AuxInfo	1/1/N:8,10,9,1,2,3,4,11,7,5,6,12,13,14,15,16,17/E:(4,5)(6,7)(14,15)/F:m/E:m/CRV:17.6/rA:32nCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s9;s10;;d7;;;s7s11;s6s12d14d15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-4.5,0;1.7321,-4,0;0,-1,0;0,-2,0;0,-3,0;0,4.0104,0;.866,-5.5,0;-1,3.0104,0;1,3.0104,0;0,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-4.433,0;1.4821,-3.567,0;2.1651,-3.75,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	CHEMBL104795
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104795.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104795.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104795.sdf