CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105392_s0_p7 (5596)

Formula C₁₇H₂₃N₂O₄S

MW 351.44

InChIKey YATJOMSHWYLCFR-OSSLOZDGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 4

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 0.73

logP 1.757

PSA 111.62

MR 95.8299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.14467

PM7_Total_Energy_ev -4122.43393

PM7_Electronic_Energy_ev -30509.23626

PM7_Dipole_Debye 11.78627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.921

PM7_LUMO_Energy_ev -3.682

PM7_COSMO_Area_square_ang 375.02

PM7_COSMO_Volue_cubic_ang 419.83

PM7_Electron_Affinity_ev 3.682

PM7_Ionization_Energy_ev 11.921

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -7.8015

PM7_Electronigativity_ev 7.8015

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 7.387231733220051

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

SMILES c1ccc(cc1)CC[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+]CCc1ccccc1

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/p+1/fC17H23N2O4S/h18H/q+1

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/p+1/t17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:24.6/rA:47cCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,8.5079,0;-.8675,9.5131,0;.8675,8.5079,0;0,2.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;2.3915,12.3836,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;0,7.0104,0;2.3856,10.3836,0;0,5.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,8.2573,0;-1.3012,9.7618,0;1.3001,8.2573,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,7.0104,0;2.8179,10.1323,0;-.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;.5,5.0104,0;

Duplicates CHEMBL105392_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105392_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105392_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105392_s0_p7.sdf

Formula	C₁₇H₂₃N₂O₄S
MW	351.44
InChIKey	YATJOMSHWYLCFR-OSSLOZDGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	4
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	0.73
logP	1.757
PSA	111.62
MR	95.8299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.14467
PM7_Total_Energy_ev	-4122.43393
PM7_Electronic_Energy_ev	-30509.23626
PM7_Dipole_Debye	11.78627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.921
PM7_LUMO_Energy_ev	-3.682
PM7_COSMO_Area_square_ang	375.02
PM7_COSMO_Volue_cubic_ang	419.83
PM7_Electron_Affinity_ev	3.682
PM7_Ionization_Energy_ev	11.921
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-7.8015
PM7_Electronigativity_ev	7.8015
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	7.387231733220051
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[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+]CCc1ccccc1
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/p+1/fC17H23N2O4S/h18H/q+1
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/p+1/t17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:24.6/rA:47cCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,8.5079,0;-.8675,9.5131,0;.8675,8.5079,0;0,2.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;2.3915,12.3836,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;0,7.0104,0;2.3856,10.3836,0;0,5.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,8.2573,0;-1.3012,9.7618,0;1.3001,8.2573,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,7.0104,0;2.8179,10.1323,0;-.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;.5,5.0104,0;
Duplicates	CHEMBL105392_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105392_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105392_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105392_s0_p7.sdf