CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110689_s0 (11563)

Formula C₁₉H₁₇NO₃S

MW 339.41

InChIKey VIWRFPMUWAORQS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

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 3.65

logP 3.9758

PSA 80.7

MR 97.4497

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.19152

PM7_Total_Energy_ev -3812.47596

PM7_Electronic_Energy_ev -27533.93331

PM7_Dipole_Debye 3.07832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 347.96

PM7_COSMO_Volue_cubic_ang 390.66

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 3.3465655983178286

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

SMILES c1ccc(cc1)C2CCc3cc(ccc3O2)CC4C(=O)NC(=O)S4

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)CC[C@@H](O2)c1ccccc1

InChI 1/C19H17NO3S/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/h1-6,8,10,15,17H,7,9,11H2,(H,20,21,22)/f/h20H

InChI_3D 1S/C19H17NO3S/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/h1-6,8,10,15,17H,7,9,11H2,(H,20,21,22)/t15-,17+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,15,7,16,8,19,11,9,10,17,12,18,13,14,20,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;;s10;s15;s9s16;s13;s11s18;s13s14;d13;d14;s12s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s20;/rC:-7.7165,-3.4915,0;-8.2742,-2.6614,0;-6.7184,-3.4294,0;-7.8292,-1.76,0;-6.2735,-2.528,0;-2.9266,-1.165,0;-3.8439,-1.5777,0;-3.6294,.4224,0;-6.8266,-1.6888,0;-4.5454,.0212,0;-2.8195,-.165,0;-4.6542,-.9798,0;;1.3131,.9519,0;-5.3536,.6127,0;-6.2754,.209,0;-6.384,-.7921,0;-.3065,.9519,0;-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;-7.9378,-3.9398,0;-8.7731,-2.6946,0;-6.4414,-3.8456,0;-8.1081,-1.345,0;-5.7744,-2.497,0;-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;-6.8641,-.6523,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;

Duplicates CHEMBL110689_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110689_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110689_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110689_s0.sdf

Formula	C₁₉H₁₇NO₃S
MW	339.41
InChIKey	VIWRFPMUWAORQS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
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	3.65
logP	3.9758
PSA	80.7
MR	97.4497
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.19152
PM7_Total_Energy_ev	-3812.47596
PM7_Electronic_Energy_ev	-27533.93331
PM7_Dipole_Debye	3.07832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	347.96
PM7_COSMO_Volue_cubic_ang	390.66
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	3.3465655983178286
OPENEYE_Name	(5~{S})-5-[[(2~{R})-2-phenylchroman-6-yl]methyl]thiazolidine-2,4-dione
SMILES	c1ccc(cc1)C2CCc3cc(ccc3O2)CC4C(=O)NC(=O)S4
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)CC[C@@H](O2)c1ccccc1
InChI	1/C19H17NO3S/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/h1-6,8,10,15,17H,7,9,11H2,(H,20,21,22)/f/h20H
InChI_3D	1S/C19H17NO3S/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/h1-6,8,10,15,17H,7,9,11H2,(H,20,21,22)/t15-,17+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,15,7,16,8,19,11,9,10,17,12,18,13,14,20,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;;s10;s15;s9s16;s13;s11s18;s13s14;d13;d14;s12s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s20;/rC:-7.7165,-3.4915,0;-8.2742,-2.6614,0;-6.7184,-3.4294,0;-7.8292,-1.76,0;-6.2735,-2.528,0;-2.9266,-1.165,0;-3.8439,-1.5777,0;-3.6294,.4224,0;-6.8266,-1.6888,0;-4.5454,.0212,0;-2.8195,-.165,0;-4.6542,-.9798,0;;1.3131,.9519,0;-5.3536,.6127,0;-6.2754,.209,0;-6.384,-.7921,0;-.3065,.9519,0;-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;-7.9378,-3.9398,0;-8.7731,-2.6946,0;-6.4414,-3.8456,0;-8.1081,-1.345,0;-5.7744,-2.497,0;-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;-6.8641,-.6523,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;
Duplicates	CHEMBL110689_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110689_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110689_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110689_s0.sdf