CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100138_s0_p7 (148)

Formula C₂₁H₂₅N₂O₄S₂

MW 433.56

InChIKey XWSXEKBJKIHRDY-DAYDAMJENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

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 2.25

logP 3.5598

PSA 139.86

MR 118.194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.55146

PM7_Total_Energy_ev -4817.04509

PM7_Electronic_Energy_ev -42242.9436

PM7_Dipole_Debye 10.55818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.67

PM7_LUMO_Energy_ev -3.435

PM7_COSMO_Area_square_ang 398.99

PM7_COSMO_Volue_cubic_ang 510.51

PM7_Electron_Affinity_ev 3.435

PM7_Ionization_Energy_ev 11.67

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -7.5525

PM7_Electronigativity_ev 7.5525

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 6.926564207650273

OPENEYE_Name [(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[(1~{R})-2-phenyl-1-(3-thienyl)ethyl]ammonium

SMILES c1ccc(cc1)CC(c2ccsc2)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][C@@H](c1cscc1)Cc1ccccc1

InChI 1/C21H24N2O4S2/c1-29(26,27)23-19-12-16(7-8-20(19)24)21(25)13-22-18(17-9-10-28-14-17)11-15-5-3-2-4-6-15/h2-10,12,14,18,21-25H,11,13H2,1H3/p+1/fC21H25N2O4S2/h22H/q+1

InChI_3D 1S/C21H24N2O4S2/c1-29(26,27)23-19-12-16(7-8-20(19)24)21(25)13-22-18(17-9-10-28-14-17)11-15-5-3-2-4-6-15/h2-10,12,14,18,21-25H,11,13H2,1H3/p+1/t18-,21-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,10,18,9,19,11,12,13,14,20,15,16,21,23,22,26,27,24,25,28,29/E:(3,4)(5,6)(26,27)/F:m/E:m/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;;d4s5;s6d9;s8d11;s9;s7d15;;s12;;s14s18;s13s19;s15;s19s20;;;s16;s21;s10s11;s17s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s26;s27;s23;/rC:5.2757,.9363,0;5.382,-.0581,0;4.3638,1.3468,0;4.568,-.6479,0;3.5499,.757,0;-1.1043,-4.7586,0;-1.9182,-5.3485,0;;-2.1224,-3.3538,0;-.3065,.9518,0;1.3133,.9518,0;3.6479,-.2434,0;-1.2105,-3.7643,0;1.0015,0,0;-2.9363,-3.9436,0;-2.8384,-4.944,0;-5.4711,-4.7019,0;2.8381,-.8302,0;.409,-2.5906,0;2.0284,-1.417,0;-.4008,-3.1774,0;-3.8482,-3.5331,0;1.2187,-2.0038,0;-5.244,-3.306,0;-4.0752,-4.929,0;-4.2554,-5.9709,0;-.9876,-2.3677,0;.5008,1.5426,0;-4.6596,-4.1175,0;5.6806,1.2297,0;5.8388,-.2613,0;4.3129,1.8442,0;4.6212,-1.1451,0;3.094,.9622,0;-.6474,-4.9619,0;-1.8651,-5.8457,0;-.2944,-.4041,0;-2.1733,-2.8564,0;-.7821,1.1061,0;1.789,1.1056,0;-5.1789,-5.1076,0;-5.7633,-4.2962,0;-5.8768,-4.9941,0;3.1315,-1.2351,0;2.5447,-.4253,0;.1156,-2.1858,0;.7024,-2.9955,0;2.3218,-1.8219,0;-.1074,-3.5823,0;-3.8984,-3.0356,0;.9253,-1.599,0;-4.2037,-6.4682,0;-.7837,-1.9112,0;1.5121,-2.4087,0;

Duplicates CHEMBL100138_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p7.sdf

Formula	C₂₁H₂₅N₂O₄S₂
MW	433.56
InChIKey	XWSXEKBJKIHRDY-DAYDAMJENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
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	2.25
logP	3.5598
PSA	139.86
MR	118.194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.55146
PM7_Total_Energy_ev	-4817.04509
PM7_Electronic_Energy_ev	-42242.9436
PM7_Dipole_Debye	10.55818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.67
PM7_LUMO_Energy_ev	-3.435
PM7_COSMO_Area_square_ang	398.99
PM7_COSMO_Volue_cubic_ang	510.51
PM7_Electron_Affinity_ev	3.435
PM7_Ionization_Energy_ev	11.67
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-7.5525
PM7_Electronigativity_ev	7.5525
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	6.926564207650273
OPENEYE_Name	[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[(1~{R})-2-phenyl-1-(3-thienyl)ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccsc2)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][C@@H](c1cscc1)Cc1ccccc1
InChI	1/C21H24N2O4S2/c1-29(26,27)23-19-12-16(7-8-20(19)24)21(25)13-22-18(17-9-10-28-14-17)11-15-5-3-2-4-6-15/h2-10,12,14,18,21-25H,11,13H2,1H3/p+1/fC21H25N2O4S2/h22H/q+1
InChI_3D	1S/C21H24N2O4S2/c1-29(26,27)23-19-12-16(7-8-20(19)24)21(25)13-22-18(17-9-10-28-14-17)11-15-5-3-2-4-6-15/h2-10,12,14,18,21-25H,11,13H2,1H3/p+1/t18-,21-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,10,18,9,19,11,12,13,14,20,15,16,21,23,22,26,27,24,25,28,29/E:(3,4)(5,6)(26,27)/F:m/E:m/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;;d4s5;s6d9;s8d11;s9;s7d15;;s12;;s14s18;s13s19;s15;s19s20;;;s16;s21;s10s11;s17s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s26;s27;s23;/rC:5.2757,.9363,0;5.382,-.0581,0;4.3638,1.3468,0;4.568,-.6479,0;3.5499,.757,0;-1.1043,-4.7586,0;-1.9182,-5.3485,0;;-2.1224,-3.3538,0;-.3065,.9518,0;1.3133,.9518,0;3.6479,-.2434,0;-1.2105,-3.7643,0;1.0015,0,0;-2.9363,-3.9436,0;-2.8384,-4.944,0;-5.4711,-4.7019,0;2.8381,-.8302,0;.409,-2.5906,0;2.0284,-1.417,0;-.4008,-3.1774,0;-3.8482,-3.5331,0;1.2187,-2.0038,0;-5.244,-3.306,0;-4.0752,-4.929,0;-4.2554,-5.9709,0;-.9876,-2.3677,0;.5008,1.5426,0;-4.6596,-4.1175,0;5.6806,1.2297,0;5.8388,-.2613,0;4.3129,1.8442,0;4.6212,-1.1451,0;3.094,.9622,0;-.6474,-4.9619,0;-1.8651,-5.8457,0;-.2944,-.4041,0;-2.1733,-2.8564,0;-.7821,1.1061,0;1.789,1.1056,0;-5.1789,-5.1076,0;-5.7633,-4.2962,0;-5.8768,-4.9941,0;3.1315,-1.2351,0;2.5447,-.4253,0;.1156,-2.1858,0;.7024,-2.9955,0;2.3218,-1.8219,0;-.1074,-3.5823,0;-3.8984,-3.0356,0;.9253,-1.599,0;-4.2037,-6.4682,0;-.7837,-1.9112,0;1.5121,-2.4087,0;
Duplicates	CHEMBL100138_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p7.sdf