CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109859_p0_t0 (10624)

Formula C₂₂H₂₈N₂O₄S₂

MW 448.59

InChIKey WUMKALQDEANXAK-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.4494

PSA 137.38

MR 124.579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.56413

PM7_Total_Energy_ev -4985.41814

PM7_Electronic_Energy_ev -44609.75094

PM7_Dipole_Debye 4.00516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.156

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 425.71

PM7_COSMO_Volue_cubic_ang 547.05

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.156

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 2.8225929535748726

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

SMILES c1ccc(cc1)OCCOCCSCCCNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCSCCOCCOc1ccccc1

InChI 1/C22H28N2O4S2/c25-19-8-7-17(21-20(19)24-22(26)30-21)9-11-23-10-4-15-29-16-14-27-12-13-28-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/f/h26H

InChI_3D 1S/C22H28N2O4S2/c25-19-8-7-17(21-20(19)24-22(26)30-21)9-11-23-10-4-15-29-16-14-27-12-13-28-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)

AuxInfo 1/1/N:1,2,3,15,5,6,4,7,14,17,16,19,18,20,21,22,8,10,11,9,12,13,24,23,25,26,28,27,30,29/E:(2,3)(5,6)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s8;;s14;s15;;s18;;s15;s20;s9d13;s16s17;s11;s13;s10s18;s19s20;s12s13;s21s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:-7.7922,12.5242,0;-6.9247,12.0267,0;-8.6597,12.0267,0;0,1.0058,0;-6.9247,11.0215,0;-8.6598,11.0215,0;;.868,1.5138,0;1.736,-.0012,0;-7.7923,10.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-6.9262,9.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-7.7923,9.5138,0;-5.1942,8.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-7.7922,13.0242,0;-6.4921,12.2773,0;-9.0924,12.2773,0;-.4337,1.2545,0;-6.491,10.7728,0;-9.0935,10.7728,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;-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;-7.1762,8.5808,0;-6.6762,9.4468,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-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 CHEMBL109859_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109859_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109859_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109859_p0_t0.sdf

Formula	C₂₂H₂₈N₂O₄S₂
MW	448.59
InChIKey	WUMKALQDEANXAK-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.4494
PSA	137.38
MR	124.579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.56413
PM7_Total_Energy_ev	-4985.41814
PM7_Electronic_Energy_ev	-44609.75094
PM7_Dipole_Debye	4.00516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.156
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	425.71
PM7_COSMO_Volue_cubic_ang	547.05
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.156
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	2.8225929535748726
OPENEYE_Name	7-[2-[3-[2-(2-phenoxyethoxy)ethylsulfanyl]propylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(cc1)OCCOCCSCCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCSCCOCCOc1ccccc1
InChI	1/C22H28N2O4S2/c25-19-8-7-17(21-20(19)24-22(26)30-21)9-11-23-10-4-15-29-16-14-27-12-13-28-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/f/h26H
InChI_3D	1S/C22H28N2O4S2/c25-19-8-7-17(21-20(19)24-22(26)30-21)9-11-23-10-4-15-29-16-14-27-12-13-28-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)
AuxInfo	1/1/N:1,2,3,15,5,6,4,7,14,17,16,19,18,20,21,22,8,10,11,9,12,13,24,23,25,26,28,27,30,29/E:(2,3)(5,6)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s8;;s14;s15;;s18;;s15;s20;s9d13;s16s17;s11;s13;s10s18;s19s20;s12s13;s21s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:-7.7922,12.5242,0;-6.9247,12.0267,0;-8.6597,12.0267,0;0,1.0058,0;-6.9247,11.0215,0;-8.6598,11.0215,0;;.868,1.5138,0;1.736,-.0012,0;-7.7923,10.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-6.9262,9.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-7.7923,9.5138,0;-5.1942,8.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-7.7922,13.0242,0;-6.4921,12.2773,0;-9.0924,12.2773,0;-.4337,1.2545,0;-6.491,10.7728,0;-9.0935,10.7728,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;-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;-7.1762,8.5808,0;-6.6762,9.4468,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-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	CHEMBL109859_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109859_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109859_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109859_p0_t0.sdf