CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105019_s0_p7 (5221)

Formula C₁₆H₂₁N₂O₄S

MW 337.41

InChIKey KXEHRNNYTAIYMN-VTVQPEJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.7145

PSA 111.62

MR 91.0229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.1181

PM7_Total_Energy_ev -3972.47292

PM7_Electronic_Energy_ev -28888.94128

PM7_Dipole_Debye 12.29557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.892

PM7_LUMO_Energy_ev -3.88

PM7_COSMO_Area_square_ang 356.05

PM7_COSMO_Volue_cubic_ang 399.12

PM7_Electron_Affinity_ev 3.88

PM7_Ionization_Energy_ev 11.892

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -7.886

PM7_Electronigativity_ev 7.886

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 7.761981527708437

OPENEYE_Name benzyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1ccc(cc1)C[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]Cc1ccccc1

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/p+1/fC16H21N2O4S/h17H/q+1

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/p+1/t16-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:23.6/rA:44cCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,7.5079,0;-.8675,8.5131,0;.8675,7.5079,0;0,2.0104,0;0,7.0104,0;.8675,8.5131,0;0,9.0208,0;2.3915,11.3836,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;2.3856,9.3836,0;0,4.0104,0;3.3886,10.3807,0;1.3886,10.3866,0;0,10.0208,0;1,6.0104,0;2.3886,10.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,7.2573,0;-1.3012,8.7618,0;1.3001,7.2573,0;1.8915,11.3851,0;2.8915,11.3821,0;2.393,11.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;2.8179,9.1323,0;-.5,4.0104,0;-.433,10.2708,0;1.25,5.5774,0;.5,4.0104,0;

Duplicates CHEMBL105019_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105019_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105019_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105019_s0_p7.sdf

Formula	C₁₆H₂₁N₂O₄S
MW	337.41
InChIKey	KXEHRNNYTAIYMN-VTVQPEJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.7145
PSA	111.62
MR	91.0229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.1181
PM7_Total_Energy_ev	-3972.47292
PM7_Electronic_Energy_ev	-28888.94128
PM7_Dipole_Debye	12.29557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.892
PM7_LUMO_Energy_ev	-3.88
PM7_COSMO_Area_square_ang	356.05
PM7_COSMO_Volue_cubic_ang	399.12
PM7_Electron_Affinity_ev	3.88
PM7_Ionization_Energy_ev	11.892
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-7.886
PM7_Electronigativity_ev	7.886
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	7.761981527708437
OPENEYE_Name	benzyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]Cc1ccccc1
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/p+1/fC16H21N2O4S/h17H/q+1
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/p+1/t16-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:23.6/rA:44cCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,7.5079,0;-.8675,8.5131,0;.8675,7.5079,0;0,2.0104,0;0,7.0104,0;.8675,8.5131,0;0,9.0208,0;2.3915,11.3836,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;2.3856,9.3836,0;0,4.0104,0;3.3886,10.3807,0;1.3886,10.3866,0;0,10.0208,0;1,6.0104,0;2.3886,10.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,7.2573,0;-1.3012,8.7618,0;1.3001,7.2573,0;1.8915,11.3851,0;2.8915,11.3821,0;2.393,11.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;2.8179,9.1323,0;-.5,4.0104,0;-.433,10.2708,0;1.25,5.5774,0;.5,4.0104,0;
Duplicates	CHEMBL105019_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105019_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105019_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105019_s0_p7.sdf