CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104629 (4813)

Formula C₁₂H₁₇NO₄S

MW 271.33

InChIKey FWNYEAOXAUCOEM-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 5

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 1.49

logP 3.0009

PSA 94.84

MR 67.7224

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.1636

PM7_Total_Energy_ev -3248.20501

PM7_Electronic_Energy_ev -19556.89764

PM7_Dipole_Debye 3.7155

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.142

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 304.53

PM7_COSMO_Volue_cubic_ang 318.6

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 10.142

PM7_Energy_Gap_ev 9.628

PM7_Global_Hardness_ev 4.814

PM7_Global_Softness_ev 0.2077274615704196

PM7_Chemical_Potential_ev -5.328

PM7_Electronigativity_ev 5.328

PM7_Back_Donation_Energy_ev -1.2035

PM7_Electrophilicity_ev 2.9484403822185294

OPENEYE_Name 4-(4-sulfamoylphenyl)butyl acetate

SMILES c1cc(ccc1CCCCOC(=O)C)S(=O)(=O)N

Canonical_SMILES CC(=O)OCCCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C12H17NO4S/c1-10(14)17-9-3-2-4-11-5-7-12(8-6-11)18(13,15)16/h5-8H,2-4,9H2,1H3,(H2,13,15,16)/f/h13H2

InChI_3D 1S/C12H17NO4S/c1-10(14)17-9-3-2-4-11-5-7-12(8-6-11)18(13,15)16/h5-8H,2-4,9H2,1H3,(H2,13,15,16)

AuxInfo 1/1/N:8,10,11,9,1,2,3,4,12,7,5,6,13,14,15,16,17,18/E:(5,6)(7,8)(15,16)/F:m/E:m/CRV:18.6/rA:35nCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s9;s10;s11;;d7;;;s7s12;s6s13d15d16;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-5.5,0;.866,-6.5,0;0,-1,0;0,-2,0;0,-3,0;0,-4,0;0,4.0104,0;1.7321,-5,0;-1,3.0104,0;1,3.0104,0;0,-5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.5,-4,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates CHEMBL104629

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104629.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104629.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104629.sdf

Formula	C₁₂H₁₇NO₄S
MW	271.33
InChIKey	FWNYEAOXAUCOEM-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	5
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	1.49
logP	3.0009
PSA	94.84
MR	67.7224
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.1636
PM7_Total_Energy_ev	-3248.20501
PM7_Electronic_Energy_ev	-19556.89764
PM7_Dipole_Debye	3.7155
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.142
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	304.53
PM7_COSMO_Volue_cubic_ang	318.6
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	10.142
PM7_Energy_Gap_ev	9.628
PM7_Global_Hardness_ev	4.814
PM7_Global_Softness_ev	0.2077274615704196
PM7_Chemical_Potential_ev	-5.328
PM7_Electronigativity_ev	5.328
PM7_Back_Donation_Energy_ev	-1.2035
PM7_Electrophilicity_ev	2.9484403822185294
OPENEYE_Name	4-(4-sulfamoylphenyl)butyl acetate
SMILES	c1cc(ccc1CCCCOC(=O)C)S(=O)(=O)N
Canonical_SMILES	CC(=O)OCCCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C12H17NO4S/c1-10(14)17-9-3-2-4-11-5-7-12(8-6-11)18(13,15)16/h5-8H,2-4,9H2,1H3,(H2,13,15,16)/f/h13H2
InChI_3D	1S/C12H17NO4S/c1-10(14)17-9-3-2-4-11-5-7-12(8-6-11)18(13,15)16/h5-8H,2-4,9H2,1H3,(H2,13,15,16)
AuxInfo	1/1/N:8,10,11,9,1,2,3,4,12,7,5,6,13,14,15,16,17,18/E:(5,6)(7,8)(15,16)/F:m/E:m/CRV:18.6/rA:35nCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s9;s10;s11;;d7;;;s7s12;s6s13d15d16;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-5.5,0;.866,-6.5,0;0,-1,0;0,-2,0;0,-3,0;0,-4,0;0,4.0104,0;1.7321,-5,0;-1,3.0104,0;1,3.0104,0;0,-5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.5,-4,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	CHEMBL104629
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104629.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104629.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104629.sdf