CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105019_s0_p0 (5220)

Formula C₁₆H₂₀N₂O₄S

MW 336.41

InChIKey KXEHRNNYTAIYMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 3.1316

PSA 107.04

MR 89.7652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.87711

PM7_Total_Energy_ev -3965.03649

PM7_Electronic_Energy_ev -28215.17294

PM7_Dipole_Debye 6.97949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 353.03

PM7_COSMO_Volue_cubic_ang 394.05

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.8070101534828806

OPENEYE_Name ~{N}-[5-[(1~{R})-2-(benzylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide

SMILES c1ccc(cc1)CNCC(c2ccc(c(c2)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CNCc1ccccc1

InChI 1/C16H20N2O4S/c1-23(21,22)18-14-9-13(7-8-15(14)19)16(20)11-17-10-12-5-3-2-4-6-12/h2-9,16-20H,10-11H2,1H3

InChI_3D 1S/C16H20N2O4S/c1-23(21,22)18-14-9-13(7-8-15(14)19)16(20)11-17-10-12-5-3-2-4-6-12/h2-9,16-20H,10-11H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,14,15,9,10,11,12,16,18,17,21,22,19,20,23/E:(3,4)(5,6)(21,22)/CRV:23.6/rA:43cCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9;;s10s15;s11;s14s15;;;s12;s16;s13s17d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5952,6.5104,0;3.4657,7.013,0;3.4627,5.0079,0;0,2.0104,0;2.5981,5.5104,0;4.3332,5.5105,0;4.3391,6.5156,0;7.5812,5.6259,0;0,3.0104,0;.866,4.5104,0;1.7321,5.0104,0;5.8462,4.631,0;0,4.0104,0;7.2111,4.261,0;6.2162,5.9959,0;5.2052,7.0156,0;1.2321,5.8764,0;6.7137,5.1284,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1618,6.7598,0;3.4642,7.513,0;3.4619,4.5079,0;7.3324,6.0596,0;7.8299,5.1921,0;8.0149,5.8746,0;-.5,3.0104,0;.5,3.0104,0;.616,4.9434,0;1.116,4.0774,0;1.9821,4.5774,0;5.8447,4.131,0;-.433,4.2604,0;5.2052,7.5156,0;.7321,5.8764,0;

Duplicates CHEMBL105019_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105019_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105019_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105019_s0_p0.sdf

Formula	C₁₆H₂₀N₂O₄S
MW	336.41
InChIKey	KXEHRNNYTAIYMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	3.1316
PSA	107.04
MR	89.7652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.87711
PM7_Total_Energy_ev	-3965.03649
PM7_Electronic_Energy_ev	-28215.17294
PM7_Dipole_Debye	6.97949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	353.03
PM7_COSMO_Volue_cubic_ang	394.05
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.8070101534828806
OPENEYE_Name	~{N}-[5-[(1~{R})-2-(benzylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CNCC(c2ccc(c(c2)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CNCc1ccccc1
InChI	1/C16H20N2O4S/c1-23(21,22)18-14-9-13(7-8-15(14)19)16(20)11-17-10-12-5-3-2-4-6-12/h2-9,16-20H,10-11H2,1H3
InChI_3D	1S/C16H20N2O4S/c1-23(21,22)18-14-9-13(7-8-15(14)19)16(20)11-17-10-12-5-3-2-4-6-12/h2-9,16-20H,10-11H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,14,15,9,10,11,12,16,18,17,21,22,19,20,23/E:(3,4)(5,6)(21,22)/CRV:23.6/rA:43cCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9;;s10s15;s11;s14s15;;;s12;s16;s13s17d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5952,6.5104,0;3.4657,7.013,0;3.4627,5.0079,0;0,2.0104,0;2.5981,5.5104,0;4.3332,5.5105,0;4.3391,6.5156,0;7.5812,5.6259,0;0,3.0104,0;.866,4.5104,0;1.7321,5.0104,0;5.8462,4.631,0;0,4.0104,0;7.2111,4.261,0;6.2162,5.9959,0;5.2052,7.0156,0;1.2321,5.8764,0;6.7137,5.1284,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1618,6.7598,0;3.4642,7.513,0;3.4619,4.5079,0;7.3324,6.0596,0;7.8299,5.1921,0;8.0149,5.8746,0;-.5,3.0104,0;.5,3.0104,0;.616,4.9434,0;1.116,4.0774,0;1.9821,4.5774,0;5.8447,4.131,0;-.433,4.2604,0;5.2052,7.5156,0;.7321,5.8764,0;
Duplicates	CHEMBL105019_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105019_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105019_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105019_s0_p0.sdf