CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109410_s0 (10107)

Formula C₁₈H₂₁NO₃S

MW 331.43

InChIKey FKXHLUKUGNBQJT-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.9374

PSA 80.7

MR 94.9217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.62377

PM7_Total_Energy_ev -3744.67879

PM7_Electronic_Energy_ev -28411.744

PM7_Dipole_Debye 3.36426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 336.31

PM7_COSMO_Volue_cubic_ang 389.99

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 3.2782268254790266

OPENEYE_Name (5~{S})-5-(spiro[chromane-2,1'-cyclohexane]-6-ylmethyl)thiazolidine-2,4-dione

SMILES c1cc2c(cc1CC3C(=O)NC(=O)S3)CCC4(O2)CCCCC4

Canonical_SMILES O=C1S[C@H](C(=O)N1)Cc1ccc2c(c1)CCC1(O2)CCCCC1

InChI 1/C18H21NO3S/c20-16-15(23-17(21)19-16)11-12-4-5-14-13(10-12)6-9-18(22-14)7-2-1-3-8-18/h4-5,10,15H,1-3,6-9,11H2,(H,19,20,21)/f/h19H

InChI_3D 1S/C18H21NO3S/c20-16-15(23-17(21)19-16)11-12-4-5-14-13(10-12)6-9-18(22-14)7-2-1-3-8-18/h4-5,10,15H,1-3,6-9,11H2,(H,19,20,21)/t15-/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,9,14,15,10,3,18,5,4,6,16,7,8,17,19,20,21,22,23/E:(2,3)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;s9;;s11;s11;s12;s13;s7;s10s14s15;s5s16;s7s8;d7;d8;s6s17;s8s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;/rC:-3.6281,.4232,0;-4.5419,.0171,0;-2.9246,-1.1595,0;-3.8384,-1.5657,0;-2.8195,-.165,0;-4.6471,-.9774,0;;1.3131,.9519,0;-3.9436,-2.5601,0;-4.8574,-2.9663,0;-7.4936,-3.1903,0;-6.685,-3.7786,0;-7.3885,-2.1959,0;-5.7712,-3.3725,0;-6.4747,-1.7897,0;-.3065,.9519,0;-5.666,-2.378,0;-1.9057,.2411,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5609,-1.3835,0;.5007,1.5426,0;-3.5755,.9205,0;-4.9462,.3112,0;-2.5203,-1.4537,0;-3.4448,-2.5256,0;-3.8229,-3.0453,0;-4.578,-3.381,0;-5.2172,-3.3134,0;-7.7131,-3.6396,0;-7.9742,-3.0522,0;-6.4056,-4.1933,0;-7.0448,-4.1257,0;-7.8873,-2.2304,0;-7.5091,-1.7106,0;-5.2724,-3.3379,0;-5.6505,-3.8577,0;-6.754,-1.375,0;-6.1148,-1.4426,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;

Duplicates CHEMBL109410_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109410_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109410_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109410_s0.sdf

Formula	C₁₈H₂₁NO₃S
MW	331.43
InChIKey	FKXHLUKUGNBQJT-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.9374
PSA	80.7
MR	94.9217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.62377
PM7_Total_Energy_ev	-3744.67879
PM7_Electronic_Energy_ev	-28411.744
PM7_Dipole_Debye	3.36426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	336.31
PM7_COSMO_Volue_cubic_ang	389.99
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	3.2782268254790266
OPENEYE_Name	(5~{S})-5-(spiro[chromane-2,1'-cyclohexane]-6-ylmethyl)thiazolidine-2,4-dione
SMILES	c1cc2c(cc1CC3C(=O)NC(=O)S3)CCC4(O2)CCCCC4
Canonical_SMILES	O=C1S[C@H](C(=O)N1)Cc1ccc2c(c1)CCC1(O2)CCCCC1
InChI	1/C18H21NO3S/c20-16-15(23-17(21)19-16)11-12-4-5-14-13(10-12)6-9-18(22-14)7-2-1-3-8-18/h4-5,10,15H,1-3,6-9,11H2,(H,19,20,21)/f/h19H
InChI_3D	1S/C18H21NO3S/c20-16-15(23-17(21)19-16)11-12-4-5-14-13(10-12)6-9-18(22-14)7-2-1-3-8-18/h4-5,10,15H,1-3,6-9,11H2,(H,19,20,21)/t15-/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,9,14,15,10,3,18,5,4,6,16,7,8,17,19,20,21,22,23/E:(2,3)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;s9;;s11;s11;s12;s13;s7;s10s14s15;s5s16;s7s8;d7;d8;s6s17;s8s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;/rC:-3.6281,.4232,0;-4.5419,.0171,0;-2.9246,-1.1595,0;-3.8384,-1.5657,0;-2.8195,-.165,0;-4.6471,-.9774,0;;1.3131,.9519,0;-3.9436,-2.5601,0;-4.8574,-2.9663,0;-7.4936,-3.1903,0;-6.685,-3.7786,0;-7.3885,-2.1959,0;-5.7712,-3.3725,0;-6.4747,-1.7897,0;-.3065,.9519,0;-5.666,-2.378,0;-1.9057,.2411,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5609,-1.3835,0;.5007,1.5426,0;-3.5755,.9205,0;-4.9462,.3112,0;-2.5203,-1.4537,0;-3.4448,-2.5256,0;-3.8229,-3.0453,0;-4.578,-3.381,0;-5.2172,-3.3134,0;-7.7131,-3.6396,0;-7.9742,-3.0522,0;-6.4056,-4.1933,0;-7.0448,-4.1257,0;-7.8873,-2.2304,0;-7.5091,-1.7106,0;-5.2724,-3.3379,0;-5.6505,-3.8577,0;-6.754,-1.375,0;-6.1148,-1.4426,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;
Duplicates	CHEMBL109410_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109410_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109410_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109410_s0.sdf