CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105658 (5866)

Formula C₁₃H₁₉NO₄S

MW 285.36

InChIKey XHIANHOHSQCXSF-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 6

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 1.98

logP 3.391

PSA 94.84

MR 72.5294

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.23458

PM7_Total_Energy_ev -3398.16888

PM7_Electronic_Energy_ev -21016.75973

PM7_Dipole_Debye 4.21738

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.117

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 324.53

PM7_COSMO_Volue_cubic_ang 340.19

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 10.117

PM7_Energy_Gap_ev 9.623

PM7_Global_Hardness_ev 4.8115

PM7_Global_Softness_ev 0.20783539436766083

PM7_Chemical_Potential_ev -5.3055

PM7_Electronigativity_ev 5.3055

PM7_Back_Donation_Energy_ev -1.202875

PM7_Electrophilicity_ev 2.9251096591499532

OPENEYE_Name 5-(4-sulfamoylphenyl)pentyl acetate

SMILES c1cc(ccc1CCCCCOC(=O)C)S(=O)(=O)N

Canonical_SMILES CC(=O)OCCCCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C13H19NO4S/c1-11(15)18-10-4-2-3-5-12-6-8-13(9-7-12)19(14,16)17/h6-9H,2-5,10H2,1H3,(H2,14,16,17)/f/h14H2

InChI_3D 1S/C13H19NO4S/c1-11(15)18-10-4-2-3-5-12-6-8-13(9-7-12)19(14,16)17/h6-9H,2-5,10H2,1H3,(H2,14,16,17)

AuxInfo 1/1/N:8,11,10,12,9,1,2,3,4,13,7,5,6,14,15,16,17,18,19/E:(6,7)(8,9)(16,17)/F:m/E:m/CRV:19.6/rA:38nCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s9;s10;s11;s12;;d7;;;s7s13;s6s14d16d17;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-5.5,-2.616,0;-6.5,-2.616,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;-3,-1.75,0;-4,-1.75,0;0,4.0104,0;-5,-3.4821,0;-1,3.0104,0;1,3.0104,0;-5,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.5,-3.116,0;-6.5,-2.116,0;-7,-2.616,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-3,-2.25,0;-3,-1.25,0;-4,-2.25,0;-4,-1.25,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates CHEMBL105658

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105658.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105658.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105658.sdf

Formula	C₁₃H₁₉NO₄S
MW	285.36
InChIKey	XHIANHOHSQCXSF-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	6
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	1.98
logP	3.391
PSA	94.84
MR	72.5294
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.23458
PM7_Total_Energy_ev	-3398.16888
PM7_Electronic_Energy_ev	-21016.75973
PM7_Dipole_Debye	4.21738
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.117
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	324.53
PM7_COSMO_Volue_cubic_ang	340.19
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	10.117
PM7_Energy_Gap_ev	9.623
PM7_Global_Hardness_ev	4.8115
PM7_Global_Softness_ev	0.20783539436766083
PM7_Chemical_Potential_ev	-5.3055
PM7_Electronigativity_ev	5.3055
PM7_Back_Donation_Energy_ev	-1.202875
PM7_Electrophilicity_ev	2.9251096591499532
OPENEYE_Name	5-(4-sulfamoylphenyl)pentyl acetate
SMILES	c1cc(ccc1CCCCCOC(=O)C)S(=O)(=O)N
Canonical_SMILES	CC(=O)OCCCCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C13H19NO4S/c1-11(15)18-10-4-2-3-5-12-6-8-13(9-7-12)19(14,16)17/h6-9H,2-5,10H2,1H3,(H2,14,16,17)/f/h14H2
InChI_3D	1S/C13H19NO4S/c1-11(15)18-10-4-2-3-5-12-6-8-13(9-7-12)19(14,16)17/h6-9H,2-5,10H2,1H3,(H2,14,16,17)
AuxInfo	1/1/N:8,11,10,12,9,1,2,3,4,13,7,5,6,14,15,16,17,18,19/E:(6,7)(8,9)(16,17)/F:m/E:m/CRV:19.6/rA:38nCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s9;s10;s11;s12;;d7;;;s7s13;s6s14d16d17;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-5.5,-2.616,0;-6.5,-2.616,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;-3,-1.75,0;-4,-1.75,0;0,4.0104,0;-5,-3.4821,0;-1,3.0104,0;1,3.0104,0;-5,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.5,-3.116,0;-6.5,-2.116,0;-7,-2.616,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-3,-2.25,0;-3,-1.25,0;-4,-2.25,0;-4,-1.25,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	CHEMBL105658
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105658.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105658.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105658.sdf