CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189621 (2531714)

Formula C₁₅H₁₅NO₄S

MW 305.35

InChIKey CVKBYFCJQSPBOI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.7362

PSA 80.85

MR 79.8012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.5164

PM7_Total_Energy_ev -3588.7841

PM7_Electronic_Energy_ev -24840.19867

PM7_Dipole_Debye 5.3118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 303.79

PM7_COSMO_Volue_cubic_ang 350.8

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 3.06567677703172

OPENEYE_Name methyl 3-(p-tolylsulfonylamino)benzoate

SMILES c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C)C(=O)OC

Canonical_SMILES COC(=O)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)C

InChI 1/C15H15NO4S/c1-11-6-8-14(9-7-11)21(18,19)16-13-5-3-4-12(10-13)15(17)20-2/h3-10,16H,1-2H3

InChI_3D 1S/C15H15NO4S/c1-11-6-8-14(9-7-11)21(18,19)16-13-5-3-4-12(10-13)15(17)20-2/h3-10,16H,1-2H3

AuxInfo 1/0/N:14,15,1,2,5,3,4,6,7,8,10,9,11,12,13,16,17,18,19,20,21/E:(6,7)(8,9)(18,19)/CRV:21.6/rA:36nCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;s9;s10;;s11;d13;;;s13s15;s12s16d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;/rC:-.8675,.4975,0;;-2.6085,6.2681,0;-3.476,4.7656,0;-.8675,1.5027,0;-1.738,5.7655,0;-2.6055,4.263,0;.8675,1.5027,0;.8675,.4975,0;-3.4731,5.7656,0;0,2.0104,0;-1.7321,4.7604,0;1.7328,-.0038,0;-4.3391,6.2656,0;.8646,-1.5025,0;0,3.7604,0;2.5995,.495,0;-.366,5.1264,0;-1.366,3.3944,0;1.7313,-1.0038,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-2.6092,6.7681,0;-3.9094,4.5162,0;-1.3012,1.7514,0;-1.3057,6.0168,0;-2.607,3.763,0;1.3012,1.7514,0;-4.0891,6.6986,0;-4.5891,5.8326,0;-4.7721,6.5156,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;.433,4.0104,0;

Duplicates CHEMBL5189621

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189621.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189621.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189621.sdf

Formula	C₁₅H₁₅NO₄S
MW	305.35
InChIKey	CVKBYFCJQSPBOI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.7362
PSA	80.85
MR	79.8012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.5164
PM7_Total_Energy_ev	-3588.7841
PM7_Electronic_Energy_ev	-24840.19867
PM7_Dipole_Debye	5.3118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	303.79
PM7_COSMO_Volue_cubic_ang	350.8
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	3.06567677703172
OPENEYE_Name	methyl 3-(p-tolylsulfonylamino)benzoate
SMILES	c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C)C(=O)OC
Canonical_SMILES	COC(=O)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)C
InChI	1/C15H15NO4S/c1-11-6-8-14(9-7-11)21(18,19)16-13-5-3-4-12(10-13)15(17)20-2/h3-10,16H,1-2H3
InChI_3D	1S/C15H15NO4S/c1-11-6-8-14(9-7-11)21(18,19)16-13-5-3-4-12(10-13)15(17)20-2/h3-10,16H,1-2H3
AuxInfo	1/0/N:14,15,1,2,5,3,4,6,7,8,10,9,11,12,13,16,17,18,19,20,21/E:(6,7)(8,9)(18,19)/CRV:21.6/rA:36nCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;s9;s10;;s11;d13;;;s13s15;s12s16d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;/rC:-.8675,.4975,0;;-2.6085,6.2681,0;-3.476,4.7656,0;-.8675,1.5027,0;-1.738,5.7655,0;-2.6055,4.263,0;.8675,1.5027,0;.8675,.4975,0;-3.4731,5.7656,0;0,2.0104,0;-1.7321,4.7604,0;1.7328,-.0038,0;-4.3391,6.2656,0;.8646,-1.5025,0;0,3.7604,0;2.5995,.495,0;-.366,5.1264,0;-1.366,3.3944,0;1.7313,-1.0038,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-2.6092,6.7681,0;-3.9094,4.5162,0;-1.3012,1.7514,0;-1.3057,6.0168,0;-2.607,3.763,0;1.3012,1.7514,0;-4.0891,6.6986,0;-4.5891,5.8326,0;-4.7721,6.5156,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;.433,4.0104,0;
Duplicates	CHEMBL5189621
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189621.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189621.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189621.sdf