CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111093_p0_t1 (12041)

Formula C₂₂H₃₀N₃O₅S₂

MW 480.62

InChIKey PFGPVCRZAKCLPD-KRXZZUBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.3463

PSA 161.72

MR 129.729

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.87571

PM7_Total_Energy_ev -5489.33957

PM7_Electronic_Energy_ev -47262.01569

PM7_Dipole_Debye 19.70646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.353

PM7_LUMO_Energy_ev -4.246

PM7_COSMO_Area_square_ang 477.17

PM7_COSMO_Volue_cubic_ang 557.78

PM7_Electron_Affinity_ev 4.246

PM7_Ionization_Energy_ev 10.353

PM7_Energy_Gap_ev 6.107

PM7_Global_Hardness_ev 3.0535

PM7_Global_Softness_ev 0.3274930407728836

PM7_Chemical_Potential_ev -7.2995

PM7_Electronigativity_ev 7.2995

PM7_Back_Donation_Energy_ev -0.763375

PM7_Electrophilicity_ev 8.724856762731292

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

SMILES c1ccc(cc1)OCCNCCS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCS(=O)(=O)CCNCCOc1ccccc1

InChI 1/C22H29N3O5S2/c26-19-8-7-17(21-20(19)25-22(27)31-21)9-11-23-10-4-15-32(28,29)16-13-24-12-14-30-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1/fC22H30N3O5S2/h23,25H/q+1

InChI_3D 1S/C22H29N3O5S2/c26-19-8-7-17(21-20(19)25-22(27)31-21)9-11-23-10-4-15-32(28,29)16-13-24-12-14-30-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1

AuxInfo 1/1/N:1,2,3,15,5,6,4,7,14,19,18,16,17,20,21,22,8,10,11,9,12,13,25,24,23,29,26,27,28,30,31,32/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s8;;;;s14;s15;s16;s15;s17;s9s13;s16s17;s18s19;d13;;;s11;s10s20;s12s13;s21s22d27d28;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;s24;s25;s25;s29;/rC:6.0732,11.5086,0;5.2086,11.0061,0;6.0761,12.5086,0;0,1.0058,0;4.338,11.5087,0;5.2055,13.0112,0;;.868,1.5138,0;1.736,-.0012,0;4.3321,12.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;.868,6.5138,0;1.734,12.0138,0;.868,10.5138,0;.868,3.5138,0;.868,5.5138,0;2.6001,12.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,11.5138,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;3.4661,13.0138,0;2.6938,1.3169,0;.868,8.5138,0;6.5062,11.2586,0;5.2093,10.5061,0;6.5094,12.758,0;-.4337,1.2545,0;3.9058,11.2574,0;5.207,13.5112,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;1.984,11.5808,0;1.484,12.4468,0;.368,10.5138,0;1.368,10.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;2.3501,12.9468,0;2.8501,12.0808,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.435,11.7638,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL111093_p0_t1;CHEMBL111093_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111093_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111093_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111093_p0_t1.sdf

Formula	C₂₂H₃₀N₃O₅S₂
MW	480.62
InChIKey	PFGPVCRZAKCLPD-KRXZZUBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.3463
PSA	161.72
MR	129.729
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.87571
PM7_Total_Energy_ev	-5489.33957
PM7_Electronic_Energy_ev	-47262.01569
PM7_Dipole_Debye	19.70646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.353
PM7_LUMO_Energy_ev	-4.246
PM7_COSMO_Area_square_ang	477.17
PM7_COSMO_Volue_cubic_ang	557.78
PM7_Electron_Affinity_ev	4.246
PM7_Ionization_Energy_ev	10.353
PM7_Energy_Gap_ev	6.107
PM7_Global_Hardness_ev	3.0535
PM7_Global_Softness_ev	0.3274930407728836
PM7_Chemical_Potential_ev	-7.2995
PM7_Electronigativity_ev	7.2995
PM7_Back_Donation_Energy_ev	-0.763375
PM7_Electrophilicity_ev	8.724856762731292
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[3-[2-(2-phenoxyethylamino)ethylsulfonyl]propyl]ammonium
SMILES	c1ccc(cc1)OCCNCCS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCS(=O)(=O)CCNCCOc1ccccc1
InChI	1/C22H29N3O5S2/c26-19-8-7-17(21-20(19)25-22(27)31-21)9-11-23-10-4-15-32(28,29)16-13-24-12-14-30-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1/fC22H30N3O5S2/h23,25H/q+1
InChI_3D	1S/C22H29N3O5S2/c26-19-8-7-17(21-20(19)25-22(27)31-21)9-11-23-10-4-15-32(28,29)16-13-24-12-14-30-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1
AuxInfo	1/1/N:1,2,3,15,5,6,4,7,14,19,18,16,17,20,21,22,8,10,11,9,12,13,25,24,23,29,26,27,28,30,31,32/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s8;;;;s14;s15;s16;s15;s17;s9s13;s16s17;s18s19;d13;;;s11;s10s20;s12s13;s21s22d27d28;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;s24;s25;s25;s29;/rC:6.0732,11.5086,0;5.2086,11.0061,0;6.0761,12.5086,0;0,1.0058,0;4.338,11.5087,0;5.2055,13.0112,0;;.868,1.5138,0;1.736,-.0012,0;4.3321,12.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;.868,6.5138,0;1.734,12.0138,0;.868,10.5138,0;.868,3.5138,0;.868,5.5138,0;2.6001,12.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,11.5138,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;3.4661,13.0138,0;2.6938,1.3169,0;.868,8.5138,0;6.5062,11.2586,0;5.2093,10.5061,0;6.5094,12.758,0;-.4337,1.2545,0;3.9058,11.2574,0;5.207,13.5112,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;1.984,11.5808,0;1.484,12.4468,0;.368,10.5138,0;1.368,10.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;2.3501,12.9468,0;2.8501,12.0808,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.435,11.7638,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL111093_p0_t1;CHEMBL111093_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111093_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111093_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111093_p0_t1.sdf