CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111623_p0_t1 (12676)

Formula C₂₃H₃₁N₂O₄S₂

MW 463.63

InChIKey FJEYXFBRIWZZPW-KRBORMQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.6998

PSA 140.46

MR 130.208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.30508

PM7_Total_Energy_ev -5145.36326

PM7_Electronic_Energy_ev -49306.71701

PM7_Dipole_Debye 12.89677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.429

PM7_LUMO_Energy_ev -3.979

PM7_COSMO_Area_square_ang 420.46

PM7_COSMO_Volue_cubic_ang 561.48

PM7_Electron_Affinity_ev 3.979

PM7_Ionization_Energy_ev 11.429

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -7.704

PM7_Electronigativity_ev 7.704

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 7.966659865771812

OPENEYE_Name 2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[6-(2-phenylethylsulfonyl)hexyl]ammonium

SMILES c1ccc(cc1)CCS(=O)(=O)CCCCCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1sc2c([nH]1)c(O)ccc2CC[NH2+]CCCCCCS(=O)(=O)CCc1ccccc1

InChI 1/C23H30N2O4S2/c26-20-11-10-19(22-21(20)25-23(27)30-22)12-15-24-14-6-1-2-7-16-31(28,29)17-13-18-8-4-3-5-9-18/h3-5,8-11,24,26H,1-2,6-7,12-17H2,(H,25,27)/p+1/fC23H31N2O4S2/h24-25H/q+1

InChI_3D 1S/C23H30N2O4S2/c26-20-11-10-19(22-21(20)25-23(27)30-22)12-15-24-14-6-1-2-7-16-31(28,29)17-13-18-8-4-3-5-9-18/h3-5,8-11,24,26H,1-2,6-7,12-17H2,(H,25,27)/p+1

AuxInfo 1/1/N:16,17,1,2,3,18,19,4,5,6,7,15,14,21,20,23,22,8,9,11,10,12,13,25,24,29,26,27,28,30,31/E:(4,5)(8,9)(28,29)/F:m/E:m/CRV:31.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s16;s16;s17;s15;s18;s14;s19;s10s13;s20s21;d13;;;s11;s12s13;s22s23d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;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;.868,13.5138,0;.868,2.5138,0;.868,7.5138,0;.868,8.5138,0;.868,6.5138,0;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;1.868,11.5138,0;-.132,11.5138,0;.8675,-1.4978,0;2.6938,1.3169,0;.868,11.5138,0;.868,17.0242,0;2.1682,16.2773,0;-.4321,16.2773,0;2.1693,14.7728,0;-.4332,14.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;1.368,7.5138,0;.368,7.5138,0;.368,8.5138,0;1.368,8.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,9.5138,0;1.368,9.5138,0;.368,3.5138,0;1.368,3.5138,0;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;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL111623_p0_t1;CHEMBL111623_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p0_t1.sdf

Formula	C₂₃H₃₁N₂O₄S₂
MW	463.63
InChIKey	FJEYXFBRIWZZPW-KRBORMQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.6998
PSA	140.46
MR	130.208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.30508
PM7_Total_Energy_ev	-5145.36326
PM7_Electronic_Energy_ev	-49306.71701
PM7_Dipole_Debye	12.89677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.429
PM7_LUMO_Energy_ev	-3.979
PM7_COSMO_Area_square_ang	420.46
PM7_COSMO_Volue_cubic_ang	561.48
PM7_Electron_Affinity_ev	3.979
PM7_Ionization_Energy_ev	11.429
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-7.704
PM7_Electronigativity_ev	7.704
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	7.966659865771812
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[6-(2-phenylethylsulfonyl)hexyl]ammonium
SMILES	c1ccc(cc1)CCS(=O)(=O)CCCCCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1sc2c([nH]1)c(O)ccc2CC[NH2+]CCCCCCS(=O)(=O)CCc1ccccc1
InChI	1/C23H30N2O4S2/c26-20-11-10-19(22-21(20)25-23(27)30-22)12-15-24-14-6-1-2-7-16-31(28,29)17-13-18-8-4-3-5-9-18/h3-5,8-11,24,26H,1-2,6-7,12-17H2,(H,25,27)/p+1/fC23H31N2O4S2/h24-25H/q+1
InChI_3D	1S/C23H30N2O4S2/c26-20-11-10-19(22-21(20)25-23(27)30-22)12-15-24-14-6-1-2-7-16-31(28,29)17-13-18-8-4-3-5-9-18/h3-5,8-11,24,26H,1-2,6-7,12-17H2,(H,25,27)/p+1
AuxInfo	1/1/N:16,17,1,2,3,18,19,4,5,6,7,15,14,21,20,23,22,8,9,11,10,12,13,25,24,29,26,27,28,30,31/E:(4,5)(8,9)(28,29)/F:m/E:m/CRV:31.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s16;s16;s17;s15;s18;s14;s19;s10s13;s20s21;d13;;;s11;s12s13;s22s23d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;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;.868,13.5138,0;.868,2.5138,0;.868,7.5138,0;.868,8.5138,0;.868,6.5138,0;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;1.868,11.5138,0;-.132,11.5138,0;.8675,-1.4978,0;2.6938,1.3169,0;.868,11.5138,0;.868,17.0242,0;2.1682,16.2773,0;-.4321,16.2773,0;2.1693,14.7728,0;-.4332,14.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;1.368,7.5138,0;.368,7.5138,0;.368,8.5138,0;1.368,8.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,9.5138,0;1.368,9.5138,0;.368,3.5138,0;1.368,3.5138,0;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;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL111623_p0_t1;CHEMBL111623_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p0_t1.sdf