CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196080 (2538842)

Formula C₁₅H₁₅NO₄S

MW 305.35

InChIKey ZBQCUZGLHWHIIB-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 3.1307

PSA 91.85

MR 80.3587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.25882

PM7_Total_Energy_ev -3589.20797

PM7_Electronic_Energy_ev -23624.18965

PM7_Dipole_Debye 5.61896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 318.61

PM7_COSMO_Volue_cubic_ang 347.61

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 2.9933919745752644

OPENEYE_Name ~{N}-(3-hydroxyphenyl)-2-(4-methylsulfonylphenyl)acetamide

SMILES c1cc(cc(c1)O)NC(=O)Cc2ccc(cc2)S(=O)(=O)C

Canonical_SMILES O=C(Nc1cccc(c1)O)Cc1ccc(cc1)S(=O)(=O)C

InChI 1/C15H15NO4S/c1-21(19,20)14-7-5-11(6-8-14)9-15(18)16-12-3-2-4-13(17)10-12/h2-8,10,17H,9H2,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H15NO4S/c1-21(19,20)14-7-5-11(6-8-14)9-15(18)16-12-3-2-4-13(17)10-12/h2-8,10,17H,9H2,1H3,(H,16,18)

AuxInfo 1/1/N:14,1,4,5,2,3,6,7,15,8,9,10,11,12,13,16,20,17,18,19,21/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:36nCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;;;s9s13;s10s13;d13;;;s11;s12s14d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s20;/rC:-.8675,.4975,0;5.1955,-.0062,0;4.3258,-1.5075,0;;-.8675,1.5027,0;6.0653,-.5101,0;5.1956,-2.0114,0;.8675,1.5027,0;4.3301,-.5075,0;.8675,.4975,0;0,2.0104,0;6.0697,-1.5152,0;2.5995,.495,0;7.8003,-2.5178,0;3.4648,-.0063,0;1.7328,-.0038,0;2.601,1.495,0;7.4363,-1.1512,0;6.4338,-2.8818,0;0,3.0104,0;6.935,-2.0165,0;-1.3001,.2469,0;5.1955,.4938,0;3.8921,-1.7563,0;0,-.5,0;-1.3012,1.7514,0;6.4979,-.2595,0;5.1934,-2.5114,0;1.3012,1.7514,0;8.051,-2.0851,0;7.5497,-2.9504,0;8.233,-2.7684,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;-.433,3.2604,0;

Duplicates CHEMBL5196080

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196080.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196080.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196080.sdf

Formula	C₁₅H₁₅NO₄S
MW	305.35
InChIKey	ZBQCUZGLHWHIIB-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	3.1307
PSA	91.85
MR	80.3587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.25882
PM7_Total_Energy_ev	-3589.20797
PM7_Electronic_Energy_ev	-23624.18965
PM7_Dipole_Debye	5.61896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	318.61
PM7_COSMO_Volue_cubic_ang	347.61
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	2.9933919745752644
OPENEYE_Name	~{N}-(3-hydroxyphenyl)-2-(4-methylsulfonylphenyl)acetamide
SMILES	c1cc(cc(c1)O)NC(=O)Cc2ccc(cc2)S(=O)(=O)C
Canonical_SMILES	O=C(Nc1cccc(c1)O)Cc1ccc(cc1)S(=O)(=O)C
InChI	1/C15H15NO4S/c1-21(19,20)14-7-5-11(6-8-14)9-15(18)16-12-3-2-4-13(17)10-12/h2-8,10,17H,9H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H15NO4S/c1-21(19,20)14-7-5-11(6-8-14)9-15(18)16-12-3-2-4-13(17)10-12/h2-8,10,17H,9H2,1H3,(H,16,18)
AuxInfo	1/1/N:14,1,4,5,2,3,6,7,15,8,9,10,11,12,13,16,20,17,18,19,21/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:36nCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;;;s9s13;s10s13;d13;;;s11;s12s14d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s20;/rC:-.8675,.4975,0;5.1955,-.0062,0;4.3258,-1.5075,0;;-.8675,1.5027,0;6.0653,-.5101,0;5.1956,-2.0114,0;.8675,1.5027,0;4.3301,-.5075,0;.8675,.4975,0;0,2.0104,0;6.0697,-1.5152,0;2.5995,.495,0;7.8003,-2.5178,0;3.4648,-.0063,0;1.7328,-.0038,0;2.601,1.495,0;7.4363,-1.1512,0;6.4338,-2.8818,0;0,3.0104,0;6.935,-2.0165,0;-1.3001,.2469,0;5.1955,.4938,0;3.8921,-1.7563,0;0,-.5,0;-1.3012,1.7514,0;6.4979,-.2595,0;5.1934,-2.5114,0;1.3012,1.7514,0;8.051,-2.0851,0;7.5497,-2.9504,0;8.233,-2.7684,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;-.433,3.2604,0;
Duplicates	CHEMBL5196080
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196080.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196080.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196080.sdf