CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105392_s0_p0 (5595)

Formula C₁₇H₂₂N₂O₄S

MW 350.43

InChIKey YATJOMSHWYLCFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 4

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 0.73

logP 3.1741

PSA 107.04

MR 94.5722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.56059

PM7_Total_Energy_ev -4115.06891

PM7_Electronic_Energy_ev -29853.86327

PM7_Dipole_Debye 6.98388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 373.03

PM7_COSMO_Volue_cubic_ang 415.15

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 2.806451878766395

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

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

Canonical_SMILES O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CNCCc1ccccc1

InChI 1/C17H22N2O4S/c1-24(22,23)19-15-11-14(7-8-16(15)20)17(21)12-18-10-9-13-5-3-2-4-6-13/h2-8,11,17-21H,9-10,12H2,1H3

InChI_3D 1S/C17H22N2O4S/c1-24(22,23)19-15-11-14(7-8-16(15)20)17(21)12-18-10-9-13-5-3-2-4-6-13/h2-8,11,17-21H,9-10,12H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,14,15,8,16,9,10,11,12,17,19,18,22,23,20,21,24/E:(3,4)(5,6)(22,23)/CRV:24.6/rA:46cCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9;s14;;s10s16;s11;s15s16;;;s12;s17;s13s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5952,7.5104,0;-3.4657,8.013,0;-3.4627,6.0079,0;0,2.0104,0;-2.5981,6.5104,0;-4.3332,6.5105,0;-4.3391,7.5156,0;-5.8403,3.631,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;-1.7321,6.0104,0;-5.8462,5.631,0;0,5.0104,0;-6.8432,4.6281,0;-4.8432,4.634,0;-5.2052,8.0156,0;-1.2321,6.8764,0;-5.8432,4.631,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1618,7.7598,0;-3.4642,8.513,0;-3.4619,5.5079,0;-5.3403,3.6325,0;-6.3403,3.6295,0;-5.8388,3.131,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.616,5.9434,0;-1.116,5.0774,0;-1.9821,5.5774,0;-6.2799,5.8797,0;.433,5.2604,0;-5.2052,8.5156,0;-.7321,6.8764,0;

Duplicates CHEMBL105392_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105392_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105392_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105392_s0_p0.sdf

Formula	C₁₇H₂₂N₂O₄S
MW	350.43
InChIKey	YATJOMSHWYLCFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	4
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	0.73
logP	3.1741
PSA	107.04
MR	94.5722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.56059
PM7_Total_Energy_ev	-4115.06891
PM7_Electronic_Energy_ev	-29853.86327
PM7_Dipole_Debye	6.98388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	373.03
PM7_COSMO_Volue_cubic_ang	415.15
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	2.806451878766395
OPENEYE_Name	~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-(2-phenylethylamino)ethyl]phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CCNCC(c2ccc(c(c2)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CNCCc1ccccc1
InChI	1/C17H22N2O4S/c1-24(22,23)19-15-11-14(7-8-16(15)20)17(21)12-18-10-9-13-5-3-2-4-6-13/h2-8,11,17-21H,9-10,12H2,1H3
InChI_3D	1S/C17H22N2O4S/c1-24(22,23)19-15-11-14(7-8-16(15)20)17(21)12-18-10-9-13-5-3-2-4-6-13/h2-8,11,17-21H,9-10,12H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,14,15,8,16,9,10,11,12,17,19,18,22,23,20,21,24/E:(3,4)(5,6)(22,23)/CRV:24.6/rA:46cCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9;s14;;s10s16;s11;s15s16;;;s12;s17;s13s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5952,7.5104,0;-3.4657,8.013,0;-3.4627,6.0079,0;0,2.0104,0;-2.5981,6.5104,0;-4.3332,6.5105,0;-4.3391,7.5156,0;-5.8403,3.631,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;-1.7321,6.0104,0;-5.8462,5.631,0;0,5.0104,0;-6.8432,4.6281,0;-4.8432,4.634,0;-5.2052,8.0156,0;-1.2321,6.8764,0;-5.8432,4.631,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1618,7.7598,0;-3.4642,8.513,0;-3.4619,5.5079,0;-5.3403,3.6325,0;-6.3403,3.6295,0;-5.8388,3.131,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.616,5.9434,0;-1.116,5.0774,0;-1.9821,5.5774,0;-6.2799,5.8797,0;.433,5.2604,0;-5.2052,8.5156,0;-.7321,6.8764,0;
Duplicates	CHEMBL105392_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105392_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105392_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105392_s0_p0.sdf