CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186524 (2528377)

Formula C₁₇H₂₁NO₂S

MW 303.42

InChIKey VWADOHUAAOANSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

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 4.17

logP 4.9279

PSA 54.55

MR 88.4687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.30881

PM7_Total_Energy_ev -3325.00157

PM7_Electronic_Energy_ev -24790.41418

PM7_Dipole_Debye 5.70607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.092

PM7_COSMO_Area_square_ang 322.71

PM7_COSMO_Volue_cubic_ang 377.19

PM7_Electron_Affinity_ev 0.092

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.956

PM7_Global_Hardness_ev 4.478

PM7_Global_Softness_ev 0.2233139794551139

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -1.1195

PM7_Electrophilicity_ev 2.331945064761054

OPENEYE_Name ~{N}-[4-(1-methyl-1-phenyl-ethyl)phenyl]ethanesulfonamide

SMILES c1ccc(cc1)C(c2ccc(cc2)NS(=O)(=O)CC)(C)C

Canonical_SMILES CCS(=O)(=O)Nc1ccc(cc1)C(c1ccccc1)(C)C

InChI 1/C17H21NO2S/c1-4-21(19,20)18-16-12-10-15(11-13-16)17(2,3)14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3

InChI_3D 1S/C17H21NO2S/c1-4-21(19,20)18-16-12-10-15(11-13-16)17(2,3)14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20,21/E:(2,3)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:21.6/rA:42nCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;s10s11s14s15;s12;;;s16s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0079,0;.8675,6.0079,0;-.8675,7.0131,0;.8675,7.0131,0;0,2.0104,0;0,5.5104,0;0,7.5208,0;-2.5981,10.7708,0;-1,3.7604,0;1,3.7604,0;-1.7321,10.2708,0;0,3.7604,0;0,9.2708,0;-.366,10.6368,0;-1.366,8.9048,0;-.866,9.7708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.7573,0;1.3001,5.7573,0;-1.3012,7.2618,0;1.3012,7.2618,0;-2.8481,10.3378,0;-2.3481,11.2038,0;-3.0311,11.0208,0;-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;-1.4821,10.7038,0;-1.9821,9.8378,0;.433,9.5208,0;

Duplicates CHEMBL5186524

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186524.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186524.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186524.sdf

Formula	C₁₇H₂₁NO₂S
MW	303.42
InChIKey	VWADOHUAAOANSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
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	4.17
logP	4.9279
PSA	54.55
MR	88.4687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.30881
PM7_Total_Energy_ev	-3325.00157
PM7_Electronic_Energy_ev	-24790.41418
PM7_Dipole_Debye	5.70607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.092
PM7_COSMO_Area_square_ang	322.71
PM7_COSMO_Volue_cubic_ang	377.19
PM7_Electron_Affinity_ev	0.092
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.956
PM7_Global_Hardness_ev	4.478
PM7_Global_Softness_ev	0.2233139794551139
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-1.1195
PM7_Electrophilicity_ev	2.331945064761054
OPENEYE_Name	~{N}-[4-(1-methyl-1-phenyl-ethyl)phenyl]ethanesulfonamide
SMILES	c1ccc(cc1)C(c2ccc(cc2)NS(=O)(=O)CC)(C)C
Canonical_SMILES	CCS(=O)(=O)Nc1ccc(cc1)C(c1ccccc1)(C)C
InChI	1/C17H21NO2S/c1-4-21(19,20)18-16-12-10-15(11-13-16)17(2,3)14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3
InChI_3D	1S/C17H21NO2S/c1-4-21(19,20)18-16-12-10-15(11-13-16)17(2,3)14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20,21/E:(2,3)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:21.6/rA:42nCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;s10s11s14s15;s12;;;s16s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0079,0;.8675,6.0079,0;-.8675,7.0131,0;.8675,7.0131,0;0,2.0104,0;0,5.5104,0;0,7.5208,0;-2.5981,10.7708,0;-1,3.7604,0;1,3.7604,0;-1.7321,10.2708,0;0,3.7604,0;0,9.2708,0;-.366,10.6368,0;-1.366,8.9048,0;-.866,9.7708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.7573,0;1.3001,5.7573,0;-1.3012,7.2618,0;1.3012,7.2618,0;-2.8481,10.3378,0;-2.3481,11.2038,0;-3.0311,11.0208,0;-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;-1.4821,10.7038,0;-1.9821,9.8378,0;.433,9.5208,0;
Duplicates	CHEMBL5186524
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186524.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186524.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186524.sdf