CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197264 (2540124)

Formula C₁₆H₁₉NO₂S

MW 289.39

InChIKey CWPFSIZJHUVRGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.5378

PSA 54.55

MR 83.6617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.51231

PM7_Total_Energy_ev -3175.13468

PM7_Electronic_Energy_ev -23545.00849

PM7_Dipole_Debye 5.01842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -0.032

PM7_COSMO_Area_square_ang 293.2

PM7_COSMO_Volue_cubic_ang 359.68

PM7_Electron_Affinity_ev 0.032

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -4.5505

PM7_Electronigativity_ev 4.5505

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 2.291363311939803

OPENEYE_Name ~{N}-[3-(1-methyl-1-phenyl-ethyl)phenyl]methanesulfonamide

SMILES c1ccc(cc1)C(c2cccc(c2)NS(=O)(=O)C)(C)C

Canonical_SMILES CS(=O)(=O)Nc1cccc(c1)C(c1ccccc1)(C)C

InChI 1/C16H19NO2S/c1-16(2,13-8-5-4-6-9-13)14-10-7-11-15(12-14)17-20(3,18)19/h4-12,17H,1-3H3

InChI_3D 1S/C16H19NO2S/c1-16(2,13-8-5-4-6-9-13)14-10-7-11-15(12-14)17-20(3,18)19/h4-12,17H,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,10,11,12,16,17,18,19,20/E:(1,2)(5,6)(8,9)(18,19)/CRV:20.6/rA:39nCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s10s11s13s14;s12;;;s15s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,7.0117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,6.0117,0;.0001,7.5156,0;.8698,6.0143,0;0,2.0104,0;0,5.5104,0;.8743,7.0194,0;-1,3.7604,0;1,3.7604,0;3.4731,6.5232,0;0,3.7604,0;1.7396,7.5207,0;3.1051,7.8887,0;2.1076,6.1552,0;2.6063,7.0219,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,7.2604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,5.761,0;-.0021,8.0156,0;1.3024,5.7636,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;3.2237,6.0898,0;3.7224,6.9565,0;3.9064,6.2738,0;1.7388,8.0207,0;

Duplicates CHEMBL5197264

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197264.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197264.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197264.sdf

Formula	C₁₆H₁₉NO₂S
MW	289.39
InChIKey	CWPFSIZJHUVRGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.5378
PSA	54.55
MR	83.6617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.51231
PM7_Total_Energy_ev	-3175.13468
PM7_Electronic_Energy_ev	-23545.00849
PM7_Dipole_Debye	5.01842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-0.032
PM7_COSMO_Area_square_ang	293.2
PM7_COSMO_Volue_cubic_ang	359.68
PM7_Electron_Affinity_ev	0.032
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-4.5505
PM7_Electronigativity_ev	4.5505
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	2.291363311939803
OPENEYE_Name	~{N}-[3-(1-methyl-1-phenyl-ethyl)phenyl]methanesulfonamide
SMILES	c1ccc(cc1)C(c2cccc(c2)NS(=O)(=O)C)(C)C
Canonical_SMILES	CS(=O)(=O)Nc1cccc(c1)C(c1ccccc1)(C)C
InChI	1/C16H19NO2S/c1-16(2,13-8-5-4-6-9-13)14-10-7-11-15(12-14)17-20(3,18)19/h4-12,17H,1-3H3
InChI_3D	1S/C16H19NO2S/c1-16(2,13-8-5-4-6-9-13)14-10-7-11-15(12-14)17-20(3,18)19/h4-12,17H,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,10,11,12,16,17,18,19,20/E:(1,2)(5,6)(8,9)(18,19)/CRV:20.6/rA:39nCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s10s11s13s14;s12;;;s15s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,7.0117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,6.0117,0;.0001,7.5156,0;.8698,6.0143,0;0,2.0104,0;0,5.5104,0;.8743,7.0194,0;-1,3.7604,0;1,3.7604,0;3.4731,6.5232,0;0,3.7604,0;1.7396,7.5207,0;3.1051,7.8887,0;2.1076,6.1552,0;2.6063,7.0219,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,7.2604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,5.761,0;-.0021,8.0156,0;1.3024,5.7636,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;3.2237,6.0898,0;3.7224,6.9565,0;3.9064,6.2738,0;1.7388,8.0207,0;
Duplicates	CHEMBL5197264
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197264.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197264.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197264.sdf