CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105076_s0 (5274)

Formula C₁₉H₂₄N₂O₃S

MW 360.47

InChIKey SQLIWPPPMPRBNN-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.9149

PSA 83.65

MR 101.423

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.57126

PM7_Total_Energy_ev -4092.98224

PM7_Electronic_Energy_ev -31711.79857

PM7_Dipole_Debye 9.52094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 382.5

PM7_COSMO_Volue_cubic_ang 437.24

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 2.8572940486219762

OPENEYE_Name ~{N}-[4-[(1~{R})-2-(isopropylsulfonylamino)-1-methyl-ethyl]phenyl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2ccc(cc2)C(C)CNS(=O)(=O)C(C)C

Canonical_SMILES C[C@H](c1ccc(cc1)NC(=O)c1ccccc1)CNS(=O)(=O)C(C)C

InChI 1/C19H24N2O3S/c1-14(2)25(23,24)20-13-15(3)16-9-11-18(12-10-16)21-19(22)17-7-5-4-6-8-17/h4-12,14-15,20H,13H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H24N2O3S/c1-14(2)25(23,24)20-13-15(3)16-9-11-18(12-10-16)21-19(22)17-7-5-4-6-8-17/h4-12,14-15,20H,13H2,1-3H3,(H,21,22)/t15-/m0/s1

AuxInfo 1/1/N:15,16,14,1,2,3,4,5,6,7,8,9,17,19,18,11,10,12,13,21,20,22,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)(23,24)/F:m/E:m/CRV:25.6/rA:49cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;;;s11s14s17;s15s16;s12s13;s17;d13;;;s19s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0233,0;-1.7335,6.0233,0;.0015,5.0181,0;-1.7335,5.0181,0;0,2.0104,0;-.866,6.5208,0;-.866,4.5104,0;0,3.0104,0;-1.866,8.2708,0;2.634,10.8689,0;3,9.5028,0;.134,8.2708,0;-.866,8.2708,0;2.134,10.0028,0;-.866,3.5104,0;1.134,8.2708,0;.866,3.5104,0;2.5,8.6368,0;.7679,9.6368,0;1.634,9.1368,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,6.2739,0;-2.1662,6.2739,0;.4352,4.7694,0;-2.1673,4.7694,0;-1.866,7.7708,0;-1.866,8.7708,0;-2.366,8.2708,0;2.201,11.1189,0;3.067,10.6189,0;2.884,11.3019,0;3.25,9.9359,0;2.75,9.0698,0;3.433,9.2528,0;.134,8.7708,0;.134,7.7708,0;-.866,8.7708,0;1.701,10.2528,0;-1.299,3.2604,0;1.384,7.8378,0;

Duplicates CHEMBL105076_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105076_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105076_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105076_s0.sdf

Formula	C₁₉H₂₄N₂O₃S
MW	360.47
InChIKey	SQLIWPPPMPRBNN-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.9149
PSA	83.65
MR	101.423
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.57126
PM7_Total_Energy_ev	-4092.98224
PM7_Electronic_Energy_ev	-31711.79857
PM7_Dipole_Debye	9.52094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	382.5
PM7_COSMO_Volue_cubic_ang	437.24
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	2.8572940486219762
OPENEYE_Name	~{N}-[4-[(1~{R})-2-(isopropylsulfonylamino)-1-methyl-ethyl]phenyl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2ccc(cc2)C(C)CNS(=O)(=O)C(C)C
Canonical_SMILES	C[C@H](c1ccc(cc1)NC(=O)c1ccccc1)CNS(=O)(=O)C(C)C
InChI	1/C19H24N2O3S/c1-14(2)25(23,24)20-13-15(3)16-9-11-18(12-10-16)21-19(22)17-7-5-4-6-8-17/h4-12,14-15,20H,13H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H24N2O3S/c1-14(2)25(23,24)20-13-15(3)16-9-11-18(12-10-16)21-19(22)17-7-5-4-6-8-17/h4-12,14-15,20H,13H2,1-3H3,(H,21,22)/t15-/m0/s1
AuxInfo	1/1/N:15,16,14,1,2,3,4,5,6,7,8,9,17,19,18,11,10,12,13,21,20,22,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)(23,24)/F:m/E:m/CRV:25.6/rA:49cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;;;s11s14s17;s15s16;s12s13;s17;d13;;;s19s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0233,0;-1.7335,6.0233,0;.0015,5.0181,0;-1.7335,5.0181,0;0,2.0104,0;-.866,6.5208,0;-.866,4.5104,0;0,3.0104,0;-1.866,8.2708,0;2.634,10.8689,0;3,9.5028,0;.134,8.2708,0;-.866,8.2708,0;2.134,10.0028,0;-.866,3.5104,0;1.134,8.2708,0;.866,3.5104,0;2.5,8.6368,0;.7679,9.6368,0;1.634,9.1368,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,6.2739,0;-2.1662,6.2739,0;.4352,4.7694,0;-2.1673,4.7694,0;-1.866,7.7708,0;-1.866,8.7708,0;-2.366,8.2708,0;2.201,11.1189,0;3.067,10.6189,0;2.884,11.3019,0;3.25,9.9359,0;2.75,9.0698,0;3.433,9.2528,0;.134,8.7708,0;.134,7.7708,0;-.866,8.7708,0;1.701,10.2528,0;-1.299,3.2604,0;1.384,7.8378,0;
Duplicates	CHEMBL105076_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105076_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105076_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105076_s0.sdf