CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111638_p0_t1 (12695)

Formula C₂₁H₂₈N₃O₃S₂

MW 434.59

InChIKey RMLOOETVTWWYAG-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 65.67131

PM7_Total_Energy_ev -4749.12968

PM7_Electronic_Energy_ev -42434.38985

PM7_Dipole_Debye 16.36889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.622

PM7_LUMO_Energy_ev -3.972

PM7_COSMO_Area_square_ang 417.74

PM7_COSMO_Volue_cubic_ang 539.2

PM7_Electron_Affinity_ev 3.972

PM7_Ionization_Energy_ev 11.622

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -7.797

PM7_Electronigativity_ev 7.797

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 7.946824705882353

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

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

Canonical_SMILES O=c1sc2c([nH]1)c(O)ccc2CC[NH2+]CCSCCCOCCc1ccccn1

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

AuxInfo 1/1/N:1,2,15,5,3,4,13,14,6,16,17,19,18,20,21,7,11,9,8,10,12,24,22,23,26,25,27,29,28/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;;s7;s11;;s13;;s14;s15;s15;s17;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;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,8.5138,0;.868,6.5138,0;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;.868,7.5138,0;-.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;1.368,9.5138,0;.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;1.368,8.5138,0;.368,8.5138,0;.368,6.5138,0;1.368,6.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL111638_p0_t1;CHEMBL111638_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111638_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111638_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111638_p0_t1.sdf

Formula	C₂₁H₂₈N₃O₃S₂
MW	434.59
InChIKey	RMLOOETVTWWYAG-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	65.67131
PM7_Total_Energy_ev	-4749.12968
PM7_Electronic_Energy_ev	-42434.38985
PM7_Dipole_Debye	16.36889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.622
PM7_LUMO_Energy_ev	-3.972
PM7_COSMO_Area_square_ang	417.74
PM7_COSMO_Volue_cubic_ang	539.2
PM7_Electron_Affinity_ev	3.972
PM7_Ionization_Energy_ev	11.622
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-7.797
PM7_Electronigativity_ev	7.797
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	7.946824705882353
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[2-[3-[2-(2-pyridyl)ethoxy]propylsulfanyl]ethyl]ammonium
SMILES	c1ccnc(c1)CCOCCCSCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1sc2c([nH]1)c(O)ccc2CC[NH2+]CCSCCCOCCc1ccccn1
InChI	1/C21H27N3O3S2/c25-18-6-5-16(20-19(18)24-21(26)29-20)7-10-22-11-15-28-14-3-12-27-13-8-17-4-1-2-9-23-17/h1-2,4-6,9,22,25H,3,7-8,10-15H2,(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)7-10-22-11-15-28-14-3-12-27-13-8-17-4-1-2-9-23-17/h1-2,4-6,9,22,25H,3,7-8,10-15H2,(H,24,26)/p+1
AuxInfo	1/1/N:1,2,15,5,3,4,13,14,6,16,17,19,18,20,21,7,11,9,8,10,12,24,22,23,26,25,27,29,28/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;;s7;s11;;s13;;s14;s15;s15;s17;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;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,8.5138,0;.868,6.5138,0;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;.868,7.5138,0;-.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;1.368,9.5138,0;.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;1.368,8.5138,0;.368,8.5138,0;.368,6.5138,0;1.368,6.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL111638_p0_t1;CHEMBL111638_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111638_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111638_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111638_p0_t1.sdf