CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192133 (2534495)

Formula C₁₈H₂₂N₂O₄S₃

MW 426.56

InChIKey QVBDSVORMZBHSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.4344

PSA 130.65

MR 111.018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.64313

PM7_Total_Energy_ev -4591.12379

PM7_Electronic_Energy_ev -36167.62078

PM7_Dipole_Debye 7.09416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 405.66

PM7_COSMO_Volue_cubic_ang 466.79

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 2.8464843326011113

OPENEYE_Name 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-piperidyl]methylsulfanyl]-4-methyl-thiazole

SMILES c1cc(cc2c1OCCO2)S(=O)(=O)N3CCC(CC3)CSc4nc(cs4)C

Canonical_SMILES Cc1csc(n1)SCC1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2

InChI 1/C18H22N2O4S3/c1-13-11-25-18(19-13)26-12-14-4-6-20(7-5-14)27(21,22)15-2-3-16-17(10-15)24-9-8-23-16/h2-3,10-11,14H,4-9,12H2,1H3

InChI_3D 1S/C18H22N2O4S3/c1-13-11-25-18(19-13)26-12-14-4-6-20(7-5-14)27(21,22)15-2-3-16-17(10-15)24-9-8-23-16/h2-3,10-11,14H,4-9,12H2,1H3

AuxInfo 1/0/N:17,2,1,10,11,12,13,14,15,3,4,18,8,16,7,5,6,9,19,20,21,22,23,24,25,26,27/E:(4,5)(6,7)(21,22)/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4;;;;s10;s11;;s14;s10s11;s8;s16;s8d9;s12s13;;;s5s14;s6s15;s4s9;s9s18;s7s20d21d22;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;/rC:-.8746,5.52,0;-.8702,4.5145,0;.8658,4.5119,0;.426,-4.3243,0;-.0002,6.0165,0;.8707,5.5135,0;0,4.0104,0;1.365,-4.6685,0;1.4227,-3.0477,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8689,7.5213,0;1.7398,7.0183,0;;1.6397,-5.63,0;1.1236,-1.3417,0;1.9812,-3.8792,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;-.0049,7.0193,0;1.7368,6.0134,0;.4572,-3.3245,0;1.7656,-2.1083,0;0,3.0104,0;-1.3073,5.7706,0;-1.3029,4.2638,0;1.2983,4.2611,0;.0117,-4.6042,0;-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;.548,7.9048,0;1.1906,7.904,0;1.9113,7.488,0;2.232,6.9305,0;-.321,-.3833,0;1.1589,-5.7674,0;2.1204,-5.4927,0;1.777,-6.1108,0;1.5069,-1.0206,0;.7402,-1.6627,0;

Duplicates CHEMBL5192133

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192133.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192133.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192133.sdf

Formula	C₁₈H₂₂N₂O₄S₃
MW	426.56
InChIKey	QVBDSVORMZBHSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.4344
PSA	130.65
MR	111.018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.64313
PM7_Total_Energy_ev	-4591.12379
PM7_Electronic_Energy_ev	-36167.62078
PM7_Dipole_Debye	7.09416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	405.66
PM7_COSMO_Volue_cubic_ang	466.79
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	2.8464843326011113
OPENEYE_Name	2-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-piperidyl]methylsulfanyl]-4-methyl-thiazole
SMILES	c1cc(cc2c1OCCO2)S(=O)(=O)N3CCC(CC3)CSc4nc(cs4)C
Canonical_SMILES	Cc1csc(n1)SCC1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChI	1/C18H22N2O4S3/c1-13-11-25-18(19-13)26-12-14-4-6-20(7-5-14)27(21,22)15-2-3-16-17(10-15)24-9-8-23-16/h2-3,10-11,14H,4-9,12H2,1H3
InChI_3D	1S/C18H22N2O4S3/c1-13-11-25-18(19-13)26-12-14-4-6-20(7-5-14)27(21,22)15-2-3-16-17(10-15)24-9-8-23-16/h2-3,10-11,14H,4-9,12H2,1H3
AuxInfo	1/0/N:17,2,1,10,11,12,13,14,15,3,4,18,8,16,7,5,6,9,19,20,21,22,23,24,25,26,27/E:(4,5)(6,7)(21,22)/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4;;;;s10;s11;;s14;s10s11;s8;s16;s8d9;s12s13;;;s5s14;s6s15;s4s9;s9s18;s7s20d21d22;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;/rC:-.8746,5.52,0;-.8702,4.5145,0;.8658,4.5119,0;.426,-4.3243,0;-.0002,6.0165,0;.8707,5.5135,0;0,4.0104,0;1.365,-4.6685,0;1.4227,-3.0477,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8689,7.5213,0;1.7398,7.0183,0;;1.6397,-5.63,0;1.1236,-1.3417,0;1.9812,-3.8792,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;-.0049,7.0193,0;1.7368,6.0134,0;.4572,-3.3245,0;1.7656,-2.1083,0;0,3.0104,0;-1.3073,5.7706,0;-1.3029,4.2638,0;1.2983,4.2611,0;.0117,-4.6042,0;-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;.548,7.9048,0;1.1906,7.904,0;1.9113,7.488,0;2.232,6.9305,0;-.321,-.3833,0;1.1589,-5.7674,0;2.1204,-5.4927,0;1.777,-6.1108,0;1.5069,-1.0206,0;.7402,-1.6627,0;
Duplicates	CHEMBL5192133
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192133.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192133.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192133.sdf