CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109715_p0_t1 (10456)

Formula C₂₃H₃₁N₂O₅S₂

MW 479.63

InChIKey LZPXBYYRSHHZFE-PYOQZNRMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.4974

PSA 137.52

MR 131.387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.30082

PM7_Total_Energy_ev -5439.69111

PM7_Electronic_Energy_ev -51671.9794

PM7_Dipole_Debye 16.19966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.333

PM7_LUMO_Energy_ev -3.588

PM7_COSMO_Area_square_ang 431.63

PM7_COSMO_Volue_cubic_ang 581.16

PM7_Electron_Affinity_ev 3.588

PM7_Ionization_Energy_ev 11.333

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -7.4605

PM7_Electronigativity_ev 7.4605

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 7.186450645577792

OPENEYE_Name (~{R})-2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-methyl-[3-[2-(2-phenylethoxy)ethylsulfonyl]propyl]ammonium

SMILES c1ccc(cc1)CCOCCS(=O)(=O)CCC[NH+](C)CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES C[N@H+](CCc1ccc(c2c1sc(=O)[nH]2)O)CCCS(=O)(=O)CCOCCc1ccccc1

InChI 1/C23H30N2O5S2/c1-25(13-10-19-8-9-20(26)21-22(19)31-23(27)24-21)12-5-16-32(28,29)17-15-30-14-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)/p+1/fC23H31N2O5S2/h24-25H/q+1

InChI_3D 1S/C23H30N2O5S2/c1-25(13-10-19-8-9-20(26)21-22(19)31-23(27)24-21)12-5-16-32(28,29)17-15-30-14-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)/p+1

AuxInfo 1/1/N:14,1,2,3,17,4,5,6,7,16,15,19,18,20,21,22,23,8,9,11,10,12,13,24,25,29,26,27,28,30,31,32/E:(3,4)(6,7)(28,29)/F:m/E:m/CRV:32.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;;s16;s17;s15;;s17;s21;s10s13;s14s18s19;d13;;;s11;s20s21;s12s13;s22s23d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;/rC:.868,16.5242,0;1.7355,16.0267,0;.0005,16.0267,0;1.7355,15.0215,0;.0005,15.0215,0;0,1.0058,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;1.868,4.5138,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;.868,17.0242,0;2.1681,16.2773,0;-.4321,16.2773,0;2.1692,14.7728,0;-.4332,14.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.868,5.0138,0;1.868,4.0138,0;2.368,4.5138,0;1.368,13.5138,0;.368,13.5138,0;1.368,2.5138,0;.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;1.368,3.5138,0;.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL109715_p0_t1;CHEMBL109715_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109715_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109715_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109715_p0_t1.sdf

Formula	C₂₃H₃₁N₂O₅S₂
MW	479.63
InChIKey	LZPXBYYRSHHZFE-PYOQZNRMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.4974
PSA	137.52
MR	131.387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.30082
PM7_Total_Energy_ev	-5439.69111
PM7_Electronic_Energy_ev	-51671.9794
PM7_Dipole_Debye	16.19966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.333
PM7_LUMO_Energy_ev	-3.588
PM7_COSMO_Area_square_ang	431.63
PM7_COSMO_Volue_cubic_ang	581.16
PM7_Electron_Affinity_ev	3.588
PM7_Ionization_Energy_ev	11.333
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-7.4605
PM7_Electronigativity_ev	7.4605
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	7.186450645577792
OPENEYE_Name	(~{R})-2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-methyl-[3-[2-(2-phenylethoxy)ethylsulfonyl]propyl]ammonium
SMILES	c1ccc(cc1)CCOCCS(=O)(=O)CCC[NH+](C)CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	C[N@H+](CCc1ccc(c2c1sc(=O)[nH]2)O)CCCS(=O)(=O)CCOCCc1ccccc1
InChI	1/C23H30N2O5S2/c1-25(13-10-19-8-9-20(26)21-22(19)31-23(27)24-21)12-5-16-32(28,29)17-15-30-14-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)/p+1/fC23H31N2O5S2/h24-25H/q+1
InChI_3D	1S/C23H30N2O5S2/c1-25(13-10-19-8-9-20(26)21-22(19)31-23(27)24-21)12-5-16-32(28,29)17-15-30-14-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)/p+1
AuxInfo	1/1/N:14,1,2,3,17,4,5,6,7,16,15,19,18,20,21,22,23,8,9,11,10,12,13,24,25,29,26,27,28,30,31,32/E:(3,4)(6,7)(28,29)/F:m/E:m/CRV:32.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;;s16;s17;s15;;s17;s21;s10s13;s14s18s19;d13;;;s11;s20s21;s12s13;s22s23d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;/rC:.868,16.5242,0;1.7355,16.0267,0;.0005,16.0267,0;1.7355,15.0215,0;.0005,15.0215,0;0,1.0058,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;1.868,4.5138,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;.868,17.0242,0;2.1681,16.2773,0;-.4321,16.2773,0;2.1692,14.7728,0;-.4332,14.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.868,5.0138,0;1.868,4.0138,0;2.368,4.5138,0;1.368,13.5138,0;.368,13.5138,0;1.368,2.5138,0;.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;1.368,3.5138,0;.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL109715_p0_t1;CHEMBL109715_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109715_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109715_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109715_p0_t1.sdf