CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188831 (2530829)

Formula C₁₇H₂₀N₂O₃S₃

MW 396.54

InChIKey MQCFIDRQAWGLHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.2897

PSA 121.42

MR 104.526

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.63711

PM7_Total_Energy_ev -4145.85471

PM7_Electronic_Energy_ev -31741.32604

PM7_Dipole_Debye 6.82339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 379.31

PM7_COSMO_Volue_cubic_ang 435.83

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.021798349514563

OPENEYE_Name 2-[[1-(2,3-dihydrobenzofuran-5-ylsulfonyl)-4-piperidyl]methylsulfanyl]thiazole

SMILES c1cc(cc2c1OCC2)S(=O)(=O)N3CCC(CC3)CSc4nccs4

Canonical_SMILES O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(CC1)CSc1nccs1

InChI 1/C17H20N2O3S3/c20-25(21,15-1-2-16-14(11-15)5-9-22-16)19-7-3-13(4-8-19)12-24-17-18-6-10-23-17/h1-2,6,10-11,13H,3-5,7-9,12H2

InChI_3D 1S/C17H20N2O3S3/c20-25(21,15-1-2-16-14(11-15)5-9-22-16)19-7-3-13(4-8-19)12-24-17-18-6-10-23-17/h1-2,6,10-11,13H,3-5,7-9,12H2

AuxInfo 1/0/N:2,1,11,12,10,4,13,14,15,5,3,17,16,6,8,7,9,18,19,20,21,22,23,24,25/E:(3,4)(7,8)(20,21)/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCNNOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s3;s1d6;s2d3;;s6;;;s11;s12;s10;s11s12;s16;s4d9;s13s14;;;s7s15;s5s9;s9s17;s8s19d20d21;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;/rC:-.8748,5.5203,0;-.8703,4.5146,0;.8658,4.512,0;1.365,-4.6685,0;.426,-4.3243,0;.8712,5.512,0;-.0001,6.0167,0;0,4.0104,0;1.4227,-3.0477,0;1.6207,6.1847,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2124,7.1054,0;;1.1236,-1.3417,0;1.9812,-3.8792,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;.2108,7.0014,0;.4572,-3.3245,0;1.7656,-2.1083,0;0,3.0104,0;-1.3075,5.7709,0;-1.303,4.2639,0;1.2984,4.2611,0;1.5023,-5.1493,0;.0117,-4.6042,0;2.0541,6.4341,0;1.914,5.7798,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.1091,7.5946,0;1.6881,7.2592,0;-.321,-.3833,0;1.5069,-1.0206,0;.7402,-1.6627,0;

Duplicates CHEMBL5188831

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188831.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188831.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188831.sdf

Formula	C₁₇H₂₀N₂O₃S₃
MW	396.54
InChIKey	MQCFIDRQAWGLHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.2897
PSA	121.42
MR	104.526
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.63711
PM7_Total_Energy_ev	-4145.85471
PM7_Electronic_Energy_ev	-31741.32604
PM7_Dipole_Debye	6.82339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	379.31
PM7_COSMO_Volue_cubic_ang	435.83
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.021798349514563
OPENEYE_Name	2-[[1-(2,3-dihydrobenzofuran-5-ylsulfonyl)-4-piperidyl]methylsulfanyl]thiazole
SMILES	c1cc(cc2c1OCC2)S(=O)(=O)N3CCC(CC3)CSc4nccs4
Canonical_SMILES	O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(CC1)CSc1nccs1
InChI	1/C17H20N2O3S3/c20-25(21,15-1-2-16-14(11-15)5-9-22-16)19-7-3-13(4-8-19)12-24-17-18-6-10-23-17/h1-2,6,10-11,13H,3-5,7-9,12H2
InChI_3D	1S/C17H20N2O3S3/c20-25(21,15-1-2-16-14(11-15)5-9-22-16)19-7-3-13(4-8-19)12-24-17-18-6-10-23-17/h1-2,6,10-11,13H,3-5,7-9,12H2
AuxInfo	1/0/N:2,1,11,12,10,4,13,14,15,5,3,17,16,6,8,7,9,18,19,20,21,22,23,24,25/E:(3,4)(7,8)(20,21)/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCNNOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s3;s1d6;s2d3;;s6;;;s11;s12;s10;s11s12;s16;s4d9;s13s14;;;s7s15;s5s9;s9s17;s8s19d20d21;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;/rC:-.8748,5.5203,0;-.8703,4.5146,0;.8658,4.512,0;1.365,-4.6685,0;.426,-4.3243,0;.8712,5.512,0;-.0001,6.0167,0;0,4.0104,0;1.4227,-3.0477,0;1.6207,6.1847,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2124,7.1054,0;;1.1236,-1.3417,0;1.9812,-3.8792,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;.2108,7.0014,0;.4572,-3.3245,0;1.7656,-2.1083,0;0,3.0104,0;-1.3075,5.7709,0;-1.303,4.2639,0;1.2984,4.2611,0;1.5023,-5.1493,0;.0117,-4.6042,0;2.0541,6.4341,0;1.914,5.7798,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.1091,7.5946,0;1.6881,7.2592,0;-.321,-.3833,0;1.5069,-1.0206,0;.7402,-1.6627,0;
Duplicates	CHEMBL5188831
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188831.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188831.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188831.sdf