CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108546_p7_t0 (9148)

Formula C₂₂H₂₉N₂O₄S

MW 417.54

InChIKey HTLVPFBICBCKPX-MTFJWUTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.4794

PSA 116.66

MR 117.804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.69783

PM7_Total_Energy_ev -4816.28092

PM7_Electronic_Energy_ev -44021.49755

PM7_Dipole_Debye 16.34344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.216

PM7_LUMO_Energy_ev -3.683

PM7_COSMO_Area_square_ang 388.12

PM7_COSMO_Volue_cubic_ang 521.18

PM7_Electron_Affinity_ev 3.683

PM7_Ionization_Energy_ev 11.216

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -7.4495

PM7_Electronigativity_ev 7.4495

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 7.366925560865525

OPENEYE_Name 2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[3-[2-(2-phenylethoxy)ethoxy]propyl]ammonium

SMILES c1ccc(cc1)CCOCCOCCC[NH2+]CCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCCOCCOCCc1ccccc1

InChI 1/C22H28N2O4S/c25-19-8-7-18(21-20(19)24-22(26)29-21)9-12-23-11-4-13-27-15-16-28-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1/fC22H29N2O4S/h23,26H/q+1

InChI_3D 1S/C22H28N2O4S/c25-19-8-7-18(21-20(19)24-22(26)29-21)9-12-23-11-4-13-27-15-16-28-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,15,14,18,17,20,19,22,21,8,9,11,10,12,13,24,23,25,26,28,27,29/E:(2,3)(5,6)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;s14;s16;;s21;s10d13;s17s18;s11;s13;s19s21;s20s22;s12s13;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;s24;s25;s26;s24;/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;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,7.5138,0;.868,10.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;.868,11.5138,0;.868,8.5138,0;2.6938,1.3169,0;.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;.368,6.5138,0;1.368,6.5138,0;.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;.368,7.5138,0;1.368,7.5138,0;.368,10.5138,0;1.368,10.5138,0;1.368,9.5138,0;.368,9.5138,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;

Duplicates CHEMBL108546_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108546_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108546_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108546_p7_t0.sdf

Formula	C₂₂H₂₉N₂O₄S
MW	417.54
InChIKey	HTLVPFBICBCKPX-MTFJWUTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.4794
PSA	116.66
MR	117.804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.69783
PM7_Total_Energy_ev	-4816.28092
PM7_Electronic_Energy_ev	-44021.49755
PM7_Dipole_Debye	16.34344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.216
PM7_LUMO_Energy_ev	-3.683
PM7_COSMO_Area_square_ang	388.12
PM7_COSMO_Volue_cubic_ang	521.18
PM7_Electron_Affinity_ev	3.683
PM7_Ionization_Energy_ev	11.216
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-7.4495
PM7_Electronigativity_ev	7.4495
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	7.366925560865525
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[3-[2-(2-phenylethoxy)ethoxy]propyl]ammonium
SMILES	c1ccc(cc1)CCOCCOCCC[NH2+]CCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCCOCCOCCc1ccccc1
InChI	1/C22H28N2O4S/c25-19-8-7-18(21-20(19)24-22(26)29-21)9-12-23-11-4-13-27-15-16-28-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1/fC22H29N2O4S/h23,26H/q+1
InChI_3D	1S/C22H28N2O4S/c25-19-8-7-18(21-20(19)24-22(26)29-21)9-12-23-11-4-13-27-15-16-28-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,15,14,18,17,20,19,22,21,8,9,11,10,12,13,24,23,25,26,28,27,29/E:(2,3)(5,6)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;s14;s16;;s21;s10d13;s17s18;s11;s13;s19s21;s20s22;s12s13;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;s24;s25;s26;s24;/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;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,7.5138,0;.868,10.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;.868,11.5138,0;.868,8.5138,0;2.6938,1.3169,0;.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;.368,6.5138,0;1.368,6.5138,0;.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;.368,7.5138,0;1.368,7.5138,0;.368,10.5138,0;1.368,10.5138,0;1.368,9.5138,0;.368,9.5138,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;
Duplicates	CHEMBL108546_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108546_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108546_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108546_p7_t0.sdf