CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108546_p0_t1 (9147)

Formula C₂₂H₂₉N₂O₄S

MW 417.54

InChIKey HTLVPFBICBCKPX-FYEGLPLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 2.0671

PSA 116.4

MR 118.607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.29453

PM7_Total_Energy_ev -4817.65096

PM7_Electronic_Energy_ev -43057.47315

PM7_Dipole_Debye 13.11403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.663

PM7_LUMO_Energy_ev -3.527

PM7_COSMO_Area_square_ang 398.83

PM7_COSMO_Volue_cubic_ang 527.66

PM7_Electron_Affinity_ev 3.527

PM7_Ionization_Energy_ev 11.663

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -7.595

PM7_Electronigativity_ev 7.595

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 7.089973574237955

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

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

Canonical_SMILES O=c1[nH]c2c(s1)c(ccc2O)CC[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/h23-24H/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:1,2,3,16,4,5,6,7,15,14,18,17,20,19,22,21,8,9,11,10,12,13,24,23,26,25,28,27,29/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;s10s13;s17s18;d13;s11;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;s23;s24;s24;s26;/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;4.2858,.5024,0;.8675,-1.4978,0;.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;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL108546_p0_t1;CHEMBL108546_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108546_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108546_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108546_p0_t1.sdf

Formula	C₂₂H₂₉N₂O₄S
MW	417.54
InChIKey	HTLVPFBICBCKPX-FYEGLPLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	2.0671
PSA	116.4
MR	118.607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.29453
PM7_Total_Energy_ev	-4817.65096
PM7_Electronic_Energy_ev	-43057.47315
PM7_Dipole_Debye	13.11403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.663
PM7_LUMO_Energy_ev	-3.527
PM7_COSMO_Area_square_ang	398.83
PM7_COSMO_Volue_cubic_ang	527.66
PM7_Electron_Affinity_ev	3.527
PM7_Ionization_Energy_ev	11.663
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-7.595
PM7_Electronigativity_ev	7.595
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	7.089973574237955
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[3-[2-(2-phenylethoxy)ethoxy]propyl]ammonium
SMILES	c1ccc(cc1)CCOCCOCCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1[nH]c2c(s1)c(ccc2O)CC[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/h23-24H/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:1,2,3,16,4,5,6,7,15,14,18,17,20,19,22,21,8,9,11,10,12,13,24,23,26,25,28,27,29/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;s10s13;s17s18;d13;s11;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;s23;s24;s24;s26;/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;4.2858,.5024,0;.8675,-1.4978,0;.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;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL108546_p0_t1;CHEMBL108546_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108546_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108546_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108546_p0_t1.sdf