CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109197_t1 (9861)

Formula C₂₀H₂₇N₃O₅S₃

MW 485.63

InChIKey WMZGWFHORDDNIA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 3.7281

PSA 186.24

MR 125.866

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.71455

PM7_Total_Energy_ev -5386.24639

PM7_Electronic_Energy_ev -42964.89379

PM7_Dipole_Debye 7.22759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 484.32

PM7_COSMO_Volue_cubic_ang 558.34

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 3.1322053472987874

OPENEYE_Name 4-hydroxy-7-[2-[2-[3-[2-(5-methylthiazol-2-yl)ethoxy]propylsulfonyl]ethylamino]ethyl]-3~{H}-1,3-benzothiazol-2-one

SMILES c1cc(c2c(c1CCNCCS(=O)(=O)CCCOCCc3ncc(s3)C)sc(=O)[nH]2)O

Canonical_SMILES Cc1cnc(s1)CCOCCCS(=O)(=O)CCNCCc1ccc(c2c1sc(=O)[nH]2)O

InChI 1/C20H27N3O5S3/c1-14-13-22-17(29-14)6-10-28-9-2-11-31(26,27)12-8-21-7-5-15-3-4-16(24)18-19(15)30-20(25)23-18/h3-4,13,21,24H,2,5-12H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C20H27N3O5S3/c1-14-13-22-17(29-14)6-10-28-9-2-11-31(26,27)12-8-21-7-5-15-3-4-16(24)18-19(15)30-20(25)23-18/h3-4,13,21,24H,2,5-12H2,1H3,(H,23,25)

AuxInfo 1/1/N:11,14,1,2,12,13,15,16,18,17,19,20,3,8,4,6,9,5,7,10,23,21,22,26,27,24,25,28,30,29,31/E:(26,27)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2d5;d4s5;d3;;;s8;s4;s9;;s12;;s13;s14;s14;s16;s3d9;s5s10;s15s16;;;s6;d10;s17s18;s7s10;s8s9;s19s20d24d25;s1;s2;s3;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s26;/rC:0,1.0058,0;;11.1147,9.8506,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;10.6136,10.716,0;9.5283,9.5138,0;3.2858,.5023,0;11.0219,11.6288,0;.868,2.5138,0;8.6622,9.0138,0;5.1981,7.0138,0;.868,3.5138,0;1.734,5.0138,0;7.7962,8.5138,0;6.0642,7.5138,0;4.3321,6.5138,0;2.6001,5.5138,0;10.4437,9.1073,0;2.6938,-.3125,0;.868,4.5138,0;2.9661,6.8798,0;3.9661,5.1478,0;.8675,-1.4978,0;4.2858,.5024,0;6.9302,8.0138,0;2.6938,1.3169,0;9.6342,10.5126,0;3.4661,6.0138,0;-.4337,1.2545,0;-.4327,-.2506,0;11.612,9.7983,0;11.4783,11.4247,0;10.5655,11.833,0;11.226,12.0852,0;1.368,2.5138,0;.368,2.5138,0;8.4122,9.4468,0;8.9122,8.5808,0;4.9481,7.4468,0;5.4481,6.5808,0;1.368,3.5138,0;.368,3.5138,0;1.484,5.4468,0;1.984,4.5808,0;7.5462,8.9468,0;8.0462,8.0808,0;6.3142,7.0808,0;5.8142,7.9468,0;4.0821,6.9468,0;4.5821,6.0808,0;2.8501,5.0808,0;2.3501,5.9468,0;2.8483,-.788,0;.435,4.7638,0;1.3004,-1.748,0;

Duplicates CHEMBL109197_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109197_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109197_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109197_t1.sdf

Formula	C₂₀H₂₇N₃O₅S₃
MW	485.63
InChIKey	WMZGWFHORDDNIA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	3.7281
PSA	186.24
MR	125.866
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.71455
PM7_Total_Energy_ev	-5386.24639
PM7_Electronic_Energy_ev	-42964.89379
PM7_Dipole_Debye	7.22759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	484.32
PM7_COSMO_Volue_cubic_ang	558.34
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	3.1322053472987874
OPENEYE_Name	4-hydroxy-7-[2-[2-[3-[2-(5-methylthiazol-2-yl)ethoxy]propylsulfonyl]ethylamino]ethyl]-3~{H}-1,3-benzothiazol-2-one
SMILES	c1cc(c2c(c1CCNCCS(=O)(=O)CCCOCCc3ncc(s3)C)sc(=O)[nH]2)O
Canonical_SMILES	Cc1cnc(s1)CCOCCCS(=O)(=O)CCNCCc1ccc(c2c1sc(=O)[nH]2)O
InChI	1/C20H27N3O5S3/c1-14-13-22-17(29-14)6-10-28-9-2-11-31(26,27)12-8-21-7-5-15-3-4-16(24)18-19(15)30-20(25)23-18/h3-4,13,21,24H,2,5-12H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C20H27N3O5S3/c1-14-13-22-17(29-14)6-10-28-9-2-11-31(26,27)12-8-21-7-5-15-3-4-16(24)18-19(15)30-20(25)23-18/h3-4,13,21,24H,2,5-12H2,1H3,(H,23,25)
AuxInfo	1/1/N:11,14,1,2,12,13,15,16,18,17,19,20,3,8,4,6,9,5,7,10,23,21,22,26,27,24,25,28,30,29,31/E:(26,27)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2d5;d4s5;d3;;;s8;s4;s9;;s12;;s13;s14;s14;s16;s3d9;s5s10;s15s16;;;s6;d10;s17s18;s7s10;s8s9;s19s20d24d25;s1;s2;s3;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s26;/rC:0,1.0058,0;;11.1147,9.8506,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;10.6136,10.716,0;9.5283,9.5138,0;3.2858,.5023,0;11.0219,11.6288,0;.868,2.5138,0;8.6622,9.0138,0;5.1981,7.0138,0;.868,3.5138,0;1.734,5.0138,0;7.7962,8.5138,0;6.0642,7.5138,0;4.3321,6.5138,0;2.6001,5.5138,0;10.4437,9.1073,0;2.6938,-.3125,0;.868,4.5138,0;2.9661,6.8798,0;3.9661,5.1478,0;.8675,-1.4978,0;4.2858,.5024,0;6.9302,8.0138,0;2.6938,1.3169,0;9.6342,10.5126,0;3.4661,6.0138,0;-.4337,1.2545,0;-.4327,-.2506,0;11.612,9.7983,0;11.4783,11.4247,0;10.5655,11.833,0;11.226,12.0852,0;1.368,2.5138,0;.368,2.5138,0;8.4122,9.4468,0;8.9122,8.5808,0;4.9481,7.4468,0;5.4481,6.5808,0;1.368,3.5138,0;.368,3.5138,0;1.484,5.4468,0;1.984,4.5808,0;7.5462,8.9468,0;8.0462,8.0808,0;6.3142,7.0808,0;5.8142,7.9468,0;4.0821,6.9468,0;4.5821,6.0808,0;2.8501,5.0808,0;2.3501,5.9468,0;2.8483,-.788,0;.435,4.7638,0;1.3004,-1.748,0;
Duplicates	CHEMBL109197_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109197_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109197_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109197_t1.sdf