CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111117_s0 (12071)

Formula C₁₉H₂₃NO₃S

MW 345.46

InChIKey JFWPCWZTIJKSEU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

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 4.21

logP 4.1834

PSA 80.7

MR 99.6907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.91522

PM7_Total_Energy_ev -3894.49399

PM7_Electronic_Energy_ev -29833.12232

PM7_Dipole_Debye 3.44299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -1.169

PM7_COSMO_Area_square_ang 358.74

PM7_COSMO_Volue_cubic_ang 412.45

PM7_Electron_Affinity_ev 1.169

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 3.29238000513347

OPENEYE_Name (5~{S})-5-[[(2~{R})-2-cyclohexylchroman-6-yl]methyl]thiazolidine-2,4-dione

SMILES c1cc2c(cc1CC3C(=O)NC(=O)S3)CCC(O2)C4CCCCC4

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)CC[C@@H](O2)C1CCCCC1

InChI 1/C19H23NO3S/c21-18-17(24-19(22)20-18)11-12-6-8-16-14(10-12)7-9-15(23-16)13-4-2-1-3-5-13/h6,8,10,13,15,17H,1-5,7,9,11H2,(H,20,21,22)/f/h20H

InChI_3D 1S/C19H23NO3S/c21-18-17(24-19(22)20-18)11-12-6-8-16-14(10-12)7-9-15(23-16)13-4-2-1-3-5-13/h6,8,10,13,15,17H,1-5,7,9,11H2,(H,20,21,22)/t15-,17+/m1/s1

AuxInfo 1/1/N:11,12,13,14,15,1,9,2,10,3,19,5,17,4,18,6,16,7,8,20,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;s9;;s11;s11;s12;s13;s7;s14s15;s10s17;s5s16;s7s8;d7;d8;s6s18;s8s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;/rC:-2.9266,-1.165,0;-3.8439,-1.5777,0;-3.6294,.4224,0;-4.5454,.0212,0;-2.8195,-.165,0;-4.6542,-.9798,0;;1.3131,.9519,0;-5.3536,.6127,0;-6.2754,.209,0;-9.0007,-3.1666,0;-8.8923,-2.1725,0;-8.1973,-3.7622,0;-7.9713,-1.7698,0;-7.2763,-3.3595,0;-.3065,.9519,0;-7.1586,-2.3613,0;-6.384,-.7921,0;-1.9057,.2411,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5709,-1.3897,0;.5007,1.5426,0;-2.5219,-1.4585,0;-3.897,-2.0749,0;-3.5759,.9196,0;-5.631,1.0287,0;-4.9924,.9584,0;-6.7743,.1763,0;-6.3938,.6948,0;-9.2233,-3.6143,0;-9.4805,-3.0261,0;-9.3913,-2.205,0;-9.0105,-1.6867,0;-7.9209,-4.1789,0;-8.56,-4.1064,0;-8.2489,-1.354,0;-7.6107,-1.4235,0;-6.7772,-3.33,0;-7.1595,-3.8457,0;-.5571,1.3846,0;-6.6792,-2.5033,0;-6.8641,-.6523,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;

Duplicates CHEMBL111117_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111117_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111117_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111117_s0.sdf

Formula	C₁₉H₂₃NO₃S
MW	345.46
InChIKey	JFWPCWZTIJKSEU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
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	4.21
logP	4.1834
PSA	80.7
MR	99.6907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.91522
PM7_Total_Energy_ev	-3894.49399
PM7_Electronic_Energy_ev	-29833.12232
PM7_Dipole_Debye	3.44299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-1.169
PM7_COSMO_Area_square_ang	358.74
PM7_COSMO_Volue_cubic_ang	412.45
PM7_Electron_Affinity_ev	1.169
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	3.29238000513347
OPENEYE_Name	(5~{S})-5-[[(2~{R})-2-cyclohexylchroman-6-yl]methyl]thiazolidine-2,4-dione
SMILES	c1cc2c(cc1CC3C(=O)NC(=O)S3)CCC(O2)C4CCCCC4
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)CC[C@@H](O2)C1CCCCC1
InChI	1/C19H23NO3S/c21-18-17(24-19(22)20-18)11-12-6-8-16-14(10-12)7-9-15(23-16)13-4-2-1-3-5-13/h6,8,10,13,15,17H,1-5,7,9,11H2,(H,20,21,22)/f/h20H
InChI_3D	1S/C19H23NO3S/c21-18-17(24-19(22)20-18)11-12-6-8-16-14(10-12)7-9-15(23-16)13-4-2-1-3-5-13/h6,8,10,13,15,17H,1-5,7,9,11H2,(H,20,21,22)/t15-,17+/m1/s1
AuxInfo	1/1/N:11,12,13,14,15,1,9,2,10,3,19,5,17,4,18,6,16,7,8,20,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;s9;;s11;s11;s12;s13;s7;s14s15;s10s17;s5s16;s7s8;d7;d8;s6s18;s8s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;/rC:-2.9266,-1.165,0;-3.8439,-1.5777,0;-3.6294,.4224,0;-4.5454,.0212,0;-2.8195,-.165,0;-4.6542,-.9798,0;;1.3131,.9519,0;-5.3536,.6127,0;-6.2754,.209,0;-9.0007,-3.1666,0;-8.8923,-2.1725,0;-8.1973,-3.7622,0;-7.9713,-1.7698,0;-7.2763,-3.3595,0;-.3065,.9519,0;-7.1586,-2.3613,0;-6.384,-.7921,0;-1.9057,.2411,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5709,-1.3897,0;.5007,1.5426,0;-2.5219,-1.4585,0;-3.897,-2.0749,0;-3.5759,.9196,0;-5.631,1.0287,0;-4.9924,.9584,0;-6.7743,.1763,0;-6.3938,.6948,0;-9.2233,-3.6143,0;-9.4805,-3.0261,0;-9.3913,-2.205,0;-9.0105,-1.6867,0;-7.9209,-4.1789,0;-8.56,-4.1064,0;-8.2489,-1.354,0;-7.6107,-1.4235,0;-6.7772,-3.33,0;-7.1595,-3.8457,0;-.5571,1.3846,0;-6.6792,-2.5033,0;-6.8641,-.6523,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;
Duplicates	CHEMBL111117_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111117_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111117_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111117_s0.sdf