CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109918_p0_t0 (10695)

Formula C₂₂H₂₈N₂O₆S₂

MW 480.59

InChIKey MCRSOVVBAWBILR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 4.2118

PSA 154.6

MR 125.952

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.40418

PM7_Total_Energy_ev -5575.78128

PM7_Electronic_Energy_ev -43402.73652

PM7_Dipole_Debye 6.26298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 502.4

PM7_COSMO_Volue_cubic_ang 556.7

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 3.4397270414993306

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

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

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)CCOCCOc1ccccc1

InChI 1/C22H28N2O6S2/c25-19-8-7-17(21-20(19)24-22(26)31-21)9-11-23-10-4-15-32(27,28)16-14-29-12-13-30-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/f/h26H

InChI_3D 1S/C22H28N2O6S2/c25-19-8-7-17(21-20(19)24-22(26)31-21)9-11-23-10-4-15-32(27,28)16-14-29-12-13-30-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)

AuxInfo 1/1/N:1,2,3,15,5,6,4,7,14,17,16,19,18,20,21,22,8,10,11,9,12,13,24,23,27,28,25,26,30,29,31,32/E:(2,3)(5,6)(27,28)/F:m/E:m/CRV:32.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s8;;s14;s15;;s18;;s15;s20;s9d13;s16s17;;;s11;s13;s10s18;s19s20;s12s13;s21s22d25d26;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;s27;s28;/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;-3.0961,5.6478,0;-2.0961,7.3798,0;.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 CHEMBL109918_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109918_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109918_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109918_p0_t0.sdf

Formula	C₂₂H₂₈N₂O₆S₂
MW	480.59
InChIKey	MCRSOVVBAWBILR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	4.2118
PSA	154.6
MR	125.952
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.40418
PM7_Total_Energy_ev	-5575.78128
PM7_Electronic_Energy_ev	-43402.73652
PM7_Dipole_Debye	6.26298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	502.4
PM7_COSMO_Volue_cubic_ang	556.7
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	3.4397270414993306
OPENEYE_Name	7-[2-[3-[2-(2-phenoxyethoxy)ethylsulfonyl]propylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(cc1)OCCOCCS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)CCOCCOc1ccccc1
InChI	1/C22H28N2O6S2/c25-19-8-7-17(21-20(19)24-22(26)31-21)9-11-23-10-4-15-32(27,28)16-14-29-12-13-30-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/f/h26H
InChI_3D	1S/C22H28N2O6S2/c25-19-8-7-17(21-20(19)24-22(26)31-21)9-11-23-10-4-15-32(27,28)16-14-29-12-13-30-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)
AuxInfo	1/1/N:1,2,3,15,5,6,4,7,14,17,16,19,18,20,21,22,8,10,11,9,12,13,24,23,27,28,25,26,30,29,31,32/E:(2,3)(5,6)(27,28)/F:m/E:m/CRV:32.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s8;;s14;s15;;s18;;s15;s20;s9d13;s16s17;;;s11;s13;s10s18;s19s20;s12s13;s21s22d25d26;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;s27;s28;/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;-3.0961,5.6478,0;-2.0961,7.3798,0;.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	CHEMBL109918_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109918_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109918_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109918_p0_t0.sdf