CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107609_p0_t0 (8126)

Formula C₂₁H₂₆N₂O₅S₂

MW 450.57

InChIKey HFTBZHCOVZZARE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 4.333

PSA 145.37

MR 119.619

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.07784

PM7_Total_Energy_ev -5131.03286

PM7_Electronic_Energy_ev -39231.00725

PM7_Dipole_Debye 4.95655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 469.37

PM7_COSMO_Volue_cubic_ang 523.6

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 3.4639820926496183

OPENEYE_Name 7-[2-[3-(2-benzyloxyethylsulfonyl)propylamino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1ccc(cc1)COCCS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)CCOCc1ccccc1

InChI 1/C21H26N2O5S2/c24-18-8-7-17(20-19(18)23-21(25)29-20)9-11-22-10-4-13-30(26,27)14-12-28-15-16-5-2-1-3-6-16/h1-3,5-8,22,24H,4,9-15H2,(H,23,25)/f/h25H

InChI_3D 1S/C21H26N2O5S2/c24-18-8-7-17(20-19(18)23-21(25)29-20)9-11-22-10-4-13-30(26,27)14-12-28-15-16-5-2-1-3-6-16/h1-3,5-8,22,24H,4,9-15H2,(H,23,25)

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,14,18,17,19,20,21,15,8,9,11,10,12,13,23,22,26,27,24,25,28,29,30/E:(2,3)(5,6)(26,27)/F:m/E:m/CRV:30.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s9;s8;;s14;s16;;s16;s19;s10d13;s17s18;;;s11;s13;s15s19;s12s13;s20s21d24d25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s26;s27;/rC:-8.6673,10.019,0;-7.8027,10.5215,0;-8.6702,9.019,0;-6.9322,10.0189,0;-7.7997,8.5164,0;0,1.0058,0;;-6.9262,9.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;-6.0602,8.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-4.3282,7.5138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-9.1003,10.269,0;-7.8034,11.0215,0;-9.1036,8.7696,0;-6.4999,10.2702,0;-7.8011,8.0164,0;-.4337,1.2545,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-1.114,5.0808,0;-.614,5.9468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-1.9801,5.5808,0;-1.4801,6.4468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL107609_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107609_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107609_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107609_p0_t0.sdf

Formula	C₂₁H₂₆N₂O₅S₂
MW	450.57
InChIKey	HFTBZHCOVZZARE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	4.333
PSA	145.37
MR	119.619
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.07784
PM7_Total_Energy_ev	-5131.03286
PM7_Electronic_Energy_ev	-39231.00725
PM7_Dipole_Debye	4.95655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	469.37
PM7_COSMO_Volue_cubic_ang	523.6
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	3.4639820926496183
OPENEYE_Name	7-[2-[3-(2-benzyloxyethylsulfonyl)propylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(cc1)COCCS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)CCOCc1ccccc1
InChI	1/C21H26N2O5S2/c24-18-8-7-17(20-19(18)23-21(25)29-20)9-11-22-10-4-13-30(26,27)14-12-28-15-16-5-2-1-3-6-16/h1-3,5-8,22,24H,4,9-15H2,(H,23,25)/f/h25H
InChI_3D	1S/C21H26N2O5S2/c24-18-8-7-17(20-19(18)23-21(25)29-20)9-11-22-10-4-13-30(26,27)14-12-28-15-16-5-2-1-3-6-16/h1-3,5-8,22,24H,4,9-15H2,(H,23,25)
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,14,18,17,19,20,21,15,8,9,11,10,12,13,23,22,26,27,24,25,28,29,30/E:(2,3)(5,6)(26,27)/F:m/E:m/CRV:30.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s9;s8;;s14;s16;;s16;s19;s10d13;s17s18;;;s11;s13;s15s19;s12s13;s20s21d24d25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s26;s27;/rC:-8.6673,10.019,0;-7.8027,10.5215,0;-8.6702,9.019,0;-6.9322,10.0189,0;-7.7997,8.5164,0;0,1.0058,0;;-6.9262,9.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;-6.0602,8.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-4.3282,7.5138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-9.1003,10.269,0;-7.8034,11.0215,0;-9.1036,8.7696,0;-6.4999,10.2702,0;-7.8011,8.0164,0;-.4337,1.2545,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-1.114,5.0808,0;-.614,5.9468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-1.9801,5.5808,0;-1.4801,6.4468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL107609_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107609_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107609_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107609_p0_t0.sdf