CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111205_p0_t0 (12180)

Formula C₂₀H₂₇N₃O₃S₂

MW 421.57

InChIKey HNJDYHLUNRQCPZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.5067

PSA 143.98

MR 115.941

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.00747

PM7_Total_Energy_ev -4617.73578

PM7_Electronic_Energy_ev -34322.76756

PM7_Dipole_Debye 2.60306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 464.16

PM7_COSMO_Volue_cubic_ang 507.86

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 3.4230656660412757

OPENEYE_Name 7-[2-[6-(2-thiazol-2-ylethoxy)hexylamino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1cc(c2c(c1CCNCCCCCCOCCc3nccs3)sc(n2)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCCCCOCCc1nccs1

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)/f/h25H

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)

AuxInfo 1/1/N:13,14,15,16,1,2,11,12,18,17,3,20,19,4,5,7,9,6,8,10,23,21,22,24,25,26,27,28/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2d6;d5s6;;;s5;s9;;s13;s13;s14;s11;s15;s12;s16;s3d9;s6d10;s17s18;s7;s10;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;s23;s24;s25;/rC:0,1.0058,0;;-9.3787,9.8506,0;-8.8776,10.716,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;-7.7923,9.5138,0;3.2858,.5023,0;.868,2.5138,0;-6.9262,9.0138,0;-1.7301,6.0138,0;-2.5961,6.5138,0;-.864,5.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-8.7077,9.1073,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;-7.8982,10.5126,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;-9.876,9.7983,0;-9.0817,11.1724,0;.368,2.5138,0;1.368,2.5138,0;-6.6762,9.4468,0;-7.1762,8.5808,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-2.8461,6.0808,0;-2.3461,6.9468,0;-.614,5.9468,0;-1.114,5.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111205_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111205_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111205_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111205_p0_t0.sdf

Formula	C₂₀H₂₇N₃O₃S₂
MW	421.57
InChIKey	HNJDYHLUNRQCPZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.5067
PSA	143.98
MR	115.941
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.00747
PM7_Total_Energy_ev	-4617.73578
PM7_Electronic_Energy_ev	-34322.76756
PM7_Dipole_Debye	2.60306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	464.16
PM7_COSMO_Volue_cubic_ang	507.86
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	3.4230656660412757
OPENEYE_Name	7-[2-[6-(2-thiazol-2-ylethoxy)hexylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1cc(c2c(c1CCNCCCCCCOCCc3nccs3)sc(n2)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCCCCOCCc1nccs1
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)/f/h25H
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)
AuxInfo	1/1/N:13,14,15,16,1,2,11,12,18,17,3,20,19,4,5,7,9,6,8,10,23,21,22,24,25,26,27,28/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2d6;d5s6;;;s5;s9;;s13;s13;s14;s11;s15;s12;s16;s3d9;s6d10;s17s18;s7;s10;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;s23;s24;s25;/rC:0,1.0058,0;;-9.3787,9.8506,0;-8.8776,10.716,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;-7.7923,9.5138,0;3.2858,.5023,0;.868,2.5138,0;-6.9262,9.0138,0;-1.7301,6.0138,0;-2.5961,6.5138,0;-.864,5.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-8.7077,9.1073,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;-7.8982,10.5126,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;-9.876,9.7983,0;-9.0817,11.1724,0;.368,2.5138,0;1.368,2.5138,0;-6.6762,9.4468,0;-7.1762,8.5808,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-2.8461,6.0808,0;-2.3461,6.9468,0;-.614,5.9468,0;-1.114,5.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111205_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111205_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111205_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111205_p0_t0.sdf