CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111205_p0_t1 (12181)

Formula C₂₀H₂₈N₃O₃S₂

MW 422.58

InChIKey HNJDYHLUNRQCPZ-QHFYYCHUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

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 3.31

logP 2.6773

PSA 148.3

MR 118.001

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.44

PM7_Total_Energy_ev -4626.37648

PM7_Electronic_Energy_ev -37322.00514

PM7_Dipole_Debye 22.66971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.678

PM7_LUMO_Energy_ev -4.277

PM7_COSMO_Area_square_ang 450.8

PM7_COSMO_Volue_cubic_ang 510.94

PM7_Electron_Affinity_ev 4.277

PM7_Ionization_Energy_ev 10.678

PM7_Energy_Gap_ev 6.401

PM7_Global_Hardness_ev 3.2005

PM7_Global_Softness_ev 0.3124511795032026

PM7_Chemical_Potential_ev -7.4775

PM7_Electronigativity_ev 7.4775

PM7_Back_Donation_Energy_ev -0.800125

PM7_Electrophilicity_ev 8.73504237619122

OPENEYE_Name 2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[6-(2-thiazol-2-ylethoxy)hexyl]ammonium

SMILES c1cc(c2c(c1CC[NH2+]CCCCCCOCCc3nccs3)sc(=O)[nH]2)O

Canonical_SMILES O=c1sc2c([nH]1)c(O)ccc2CC[NH2+]CCCCCCOCCc1nccs1

InChI 1/C20H27N3O3S2/c24-16-6-5-15(19-18(16)23-20(25)28-19)7-10-21-9-3-1-2-4-12-26-13-8-17-22-11-14-27-17/h5-6,11,14,21,24H,1-4,7-10,12-13H2,(H,23,25)/p+1/fC20H28N3O3S2/h21,23H/q+1

InChI_3D 1S/C20H27N3O3S2/c24-16-6-5-15(19-18(16)23-20(25)28-19)7-10-21-9-3-1-2-4-12-26-13-8-17-22-11-14-27-17/h5-6,11,14,21,24H,1-4,7-10,12-13H2,(H,23,25)/p+1

AuxInfo 1/1/N:13,14,15,16,1,2,11,12,18,17,3,20,19,4,5,7,9,6,8,10,23,21,22,25,24,26,27,28/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2d6;d5s6;;;s5;s9;;s13;s13;s14;s11;s15;s12;s16;s3d9;s6s10;s17s18;d10;s7;s19s20;s4s9;s8s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s23;s25;/rC:0,1.0058,0;;.3664,16.0561,0;1.3664,16.0548,0;.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;.868,7.5138,0;.868,8.5138,0;.868,6.5138,0;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.0582,15.1033,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;1.6801,15.105,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.0725,16.4606,0;1.6596,16.4598,0;.368,2.5138,0;1.368,2.5138,0;1.368,13.5138,0;.368,13.5138,0;1.368,7.5138,0;.368,7.5138,0;.368,8.5138,0;1.368,8.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,9.5138,0;1.368,9.5138,0;.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;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL111205_p0_t1;CHEMBL111205_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111205_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111205_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111205_p0_t1.sdf

Formula	C₂₀H₂₈N₃O₃S₂
MW	422.58
InChIKey	HNJDYHLUNRQCPZ-QHFYYCHUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
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	3.31
logP	2.6773
PSA	148.3
MR	118.001
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.44
PM7_Total_Energy_ev	-4626.37648
PM7_Electronic_Energy_ev	-37322.00514
PM7_Dipole_Debye	22.66971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.678
PM7_LUMO_Energy_ev	-4.277
PM7_COSMO_Area_square_ang	450.8
PM7_COSMO_Volue_cubic_ang	510.94
PM7_Electron_Affinity_ev	4.277
PM7_Ionization_Energy_ev	10.678
PM7_Energy_Gap_ev	6.401
PM7_Global_Hardness_ev	3.2005
PM7_Global_Softness_ev	0.3124511795032026
PM7_Chemical_Potential_ev	-7.4775
PM7_Electronigativity_ev	7.4775
PM7_Back_Donation_Energy_ev	-0.800125
PM7_Electrophilicity_ev	8.73504237619122
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[6-(2-thiazol-2-ylethoxy)hexyl]ammonium
SMILES	c1cc(c2c(c1CC[NH2+]CCCCCCOCCc3nccs3)sc(=O)[nH]2)O
Canonical_SMILES	O=c1sc2c([nH]1)c(O)ccc2CC[NH2+]CCCCCCOCCc1nccs1
InChI	1/C20H27N3O3S2/c24-16-6-5-15(19-18(16)23-20(25)28-19)7-10-21-9-3-1-2-4-12-26-13-8-17-22-11-14-27-17/h5-6,11,14,21,24H,1-4,7-10,12-13H2,(H,23,25)/p+1/fC20H28N3O3S2/h21,23H/q+1
InChI_3D	1S/C20H27N3O3S2/c24-16-6-5-15(19-18(16)23-20(25)28-19)7-10-21-9-3-1-2-4-12-26-13-8-17-22-11-14-27-17/h5-6,11,14,21,24H,1-4,7-10,12-13H2,(H,23,25)/p+1
AuxInfo	1/1/N:13,14,15,16,1,2,11,12,18,17,3,20,19,4,5,7,9,6,8,10,23,21,22,25,24,26,27,28/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2d6;d5s6;;;s5;s9;;s13;s13;s14;s11;s15;s12;s16;s3d9;s6s10;s17s18;d10;s7;s19s20;s4s9;s8s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s23;s25;/rC:0,1.0058,0;;.3664,16.0561,0;1.3664,16.0548,0;.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;.868,7.5138,0;.868,8.5138,0;.868,6.5138,0;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.0582,15.1033,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;1.6801,15.105,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.0725,16.4606,0;1.6596,16.4598,0;.368,2.5138,0;1.368,2.5138,0;1.368,13.5138,0;.368,13.5138,0;1.368,7.5138,0;.368,7.5138,0;.368,8.5138,0;1.368,8.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,9.5138,0;1.368,9.5138,0;.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;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL111205_p0_t1;CHEMBL111205_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111205_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111205_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111205_p0_t1.sdf