CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109510_p0_t1 (10217)

Formula C₂₁H₂₈N₃O₃S₂

MW 434.59

InChIKey MKDMLTIBBAPWDS-SVSMUENANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 14

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 2.03

logP 2.1787

PSA 145.36

MR 122.908

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.96076

PM7_Total_Energy_ev -4749.5933

PM7_Electronic_Energy_ev -44737.09824

PM7_Dipole_Debye 8.00837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.327

PM7_LUMO_Energy_ev -3.541

PM7_COSMO_Area_square_ang 381.53

PM7_COSMO_Volue_cubic_ang 513.58

PM7_Electron_Affinity_ev 3.541

PM7_Ionization_Energy_ev 11.327

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -7.434

PM7_Electronigativity_ev 7.434

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 7.097913691240689

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

SMILES c1ccnc(c1)CCOCCSCCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCSCCOCCc1ccccn1

InChI 1/C21H27N3O3S2/c25-18-6-5-16(20-19(18)24-21(26)29-20)7-11-22-9-3-14-28-15-13-27-12-8-17-4-1-2-10-23-17/h1-2,4-6,10,22,25H,3,7-9,11-15H2,(H,24,26)/p+1/fC21H28N3O3S2/h22,24H/q+1

InChI_3D 1S/C21H27N3O3S2/c25-18-6-5-16(20-19(18)24-21(26)29-20)7-11-22-9-3-14-28-15-13-27-12-8-17-4-1-2-10-23-17/h1-2,4-6,10,22,25H,3,7-9,11-15H2,(H,24,26)/p+1

AuxInfo 1/1/N:1,2,15,5,3,4,13,14,17,6,16,18,19,20,21,7,11,9,8,10,12,24,22,23,26,25,27,29,28/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;;s7;s11;;s13;s15;s14;;s15;s19;d6s11;s8s12;s16s17;d12;s9;s18s19;s10s12;s20s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s24;s26;/rC:-.0041,16.0139,0;.8591,16.5189,0;0,1.0058,0;;-.004,15.0138,0;1.7311,16.0189,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;.868,14.5138,0;3.2858,.5023,0;.868,2.5138,0;.868,13.5138,0;.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;1.74,15.0138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;-.4378,16.2626,0;.8569,17.0189,0;-.4337,1.2545,0;-.4327,-.2506,0;-.4366,14.7632,0;2.1626,16.2715,0;.368,2.5138,0;1.368,2.5138,0;1.368,13.5138,0;.368,13.5138,0;.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;.368,10.5138,0;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;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL109510_p0_t1;CHEMBL109510_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109510_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109510_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109510_p0_t1.sdf

Formula	C₂₁H₂₈N₃O₃S₂
MW	434.59
InChIKey	MKDMLTIBBAPWDS-SVSMUENANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	14
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	2.03
logP	2.1787
PSA	145.36
MR	122.908
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.96076
PM7_Total_Energy_ev	-4749.5933
PM7_Electronic_Energy_ev	-44737.09824
PM7_Dipole_Debye	8.00837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.327
PM7_LUMO_Energy_ev	-3.541
PM7_COSMO_Area_square_ang	381.53
PM7_COSMO_Volue_cubic_ang	513.58
PM7_Electron_Affinity_ev	3.541
PM7_Ionization_Energy_ev	11.327
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-7.434
PM7_Electronigativity_ev	7.434
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	7.097913691240689
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[3-[2-[2-(2-pyridyl)ethoxy]ethylsulfanyl]propyl]ammonium
SMILES	c1ccnc(c1)CCOCCSCCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCSCCOCCc1ccccn1
InChI	1/C21H27N3O3S2/c25-18-6-5-16(20-19(18)24-21(26)29-20)7-11-22-9-3-14-28-15-13-27-12-8-17-4-1-2-10-23-17/h1-2,4-6,10,22,25H,3,7-9,11-15H2,(H,24,26)/p+1/fC21H28N3O3S2/h22,24H/q+1
InChI_3D	1S/C21H27N3O3S2/c25-18-6-5-16(20-19(18)24-21(26)29-20)7-11-22-9-3-14-28-15-13-27-12-8-17-4-1-2-10-23-17/h1-2,4-6,10,22,25H,3,7-9,11-15H2,(H,24,26)/p+1
AuxInfo	1/1/N:1,2,15,5,3,4,13,14,17,6,16,18,19,20,21,7,11,9,8,10,12,24,22,23,26,25,27,29,28/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;;s7;s11;;s13;s15;s14;;s15;s19;d6s11;s8s12;s16s17;d12;s9;s18s19;s10s12;s20s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s24;s26;/rC:-.0041,16.0139,0;.8591,16.5189,0;0,1.0058,0;;-.004,15.0138,0;1.7311,16.0189,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;.868,14.5138,0;3.2858,.5023,0;.868,2.5138,0;.868,13.5138,0;.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;1.74,15.0138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;-.4378,16.2626,0;.8569,17.0189,0;-.4337,1.2545,0;-.4327,-.2506,0;-.4366,14.7632,0;2.1626,16.2715,0;.368,2.5138,0;1.368,2.5138,0;1.368,13.5138,0;.368,13.5138,0;.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;.368,10.5138,0;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;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL109510_p0_t1;CHEMBL109510_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109510_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109510_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109510_p0_t1.sdf