CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111377_s0 (12387)

Formula C₁₇H₂₁NO₃S

MW 319.42

InChIKey QWHAPXNEUDIDRI-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

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 3.73

logP 3.7933

PSA 80.7

MR 92.2287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.01001

PM7_Total_Energy_ev -3621.73204

PM7_Electronic_Energy_ev -26850.81951

PM7_Dipole_Debye 3.61841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 333.44

PM7_COSMO_Volue_cubic_ang 383.62

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 3.265179724841752

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

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

Canonical_SMILES CCC1(CC)CCc2c(O1)ccc(c2)C[C@@H]1SC(=O)NC1=O

InChI 1/C17H21NO3S/c1-3-17(4-2)8-7-12-9-11(5-6-13(12)21-17)10-14-15(19)18-16(20)22-14/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C17H21NO3S/c1-3-17(4-2)8-7-12-9-11(5-6-13(12)21-17)10-14-15(19)18-16(20)22-14/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H,18,19,20)/t14-/m0/s1

AuxInfo 1/1/N:13,14,16,17,1,2,9,10,3,15,5,4,6,11,7,8,12,18,19,20,21,22/E:(1,2)(3,4)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;s9;s7;s10;;;s5s11;s12s13;s12s14;s7s8;d7;d8;s6s12;s8s11;s1;s2;s3;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-2.2413,-.8604,0;-3.1585,-1.2731,0;-2.9441,.7271,0;-3.8601,.3258,0;-2.1341,.1396,0;-3.9688,-.6752,0;;1.3131,.9519,0;-4.6682,.9173,0;-5.59,.5137,0;-.3065,.9519,0;-5.6986,-.4875,0;-6.5839,-2.2809,0;-8.339,.2813,0;-1.2203,.5457,0;-6.1413,-1.3842,0;-7.3789,.0017,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-4.8855,-1.085,0;.5007,1.5426,0;-1.8365,-1.1539,0;-3.2116,-1.7703,0;-2.8905,1.2242,0;-4.9457,1.3333,0;-4.307,1.2631,0;-6.0889,.4809,0;-5.7084,.9994,0;-.5571,1.3846,0;-7.0323,-2.0595,0;-6.1356,-2.5022,0;-6.8052,-2.7292,0;-8.4788,-.1988,0;-8.1992,.7613,0;-8.8191,.421,0;-1.4234,1.0026,0;-1.0172,.0888,0;-6.5896,-1.1628,0;-5.6929,-1.6055,0;-7.5186,-.4783,0;-7.2391,.4818,0;1.2948,-.4048,0;

Duplicates CHEMBL111377_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111377_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111377_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111377_s0.sdf

Formula	C₁₇H₂₁NO₃S
MW	319.42
InChIKey	QWHAPXNEUDIDRI-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
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	3.73
logP	3.7933
PSA	80.7
MR	92.2287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.01001
PM7_Total_Energy_ev	-3621.73204
PM7_Electronic_Energy_ev	-26850.81951
PM7_Dipole_Debye	3.61841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	333.44
PM7_COSMO_Volue_cubic_ang	383.62
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	3.265179724841752
OPENEYE_Name	(5~{S})-5-[(2,2-diethylchroman-6-yl)methyl]thiazolidine-2,4-dione
SMILES	c1cc2c(cc1CC3C(=O)NC(=O)S3)CCC(O2)(CC)CC
Canonical_SMILES	CCC1(CC)CCc2c(O1)ccc(c2)C[C@@H]1SC(=O)NC1=O
InChI	1/C17H21NO3S/c1-3-17(4-2)8-7-12-9-11(5-6-13(12)21-17)10-14-15(19)18-16(20)22-14/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C17H21NO3S/c1-3-17(4-2)8-7-12-9-11(5-6-13(12)21-17)10-14-15(19)18-16(20)22-14/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H,18,19,20)/t14-/m0/s1
AuxInfo	1/1/N:13,14,16,17,1,2,9,10,3,15,5,4,6,11,7,8,12,18,19,20,21,22/E:(1,2)(3,4)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s4;s9;s7;s10;;;s5s11;s12s13;s12s14;s7s8;d7;d8;s6s12;s8s11;s1;s2;s3;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-2.2413,-.8604,0;-3.1585,-1.2731,0;-2.9441,.7271,0;-3.8601,.3258,0;-2.1341,.1396,0;-3.9688,-.6752,0;;1.3131,.9519,0;-4.6682,.9173,0;-5.59,.5137,0;-.3065,.9519,0;-5.6986,-.4875,0;-6.5839,-2.2809,0;-8.339,.2813,0;-1.2203,.5457,0;-6.1413,-1.3842,0;-7.3789,.0017,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-4.8855,-1.085,0;.5007,1.5426,0;-1.8365,-1.1539,0;-3.2116,-1.7703,0;-2.8905,1.2242,0;-4.9457,1.3333,0;-4.307,1.2631,0;-6.0889,.4809,0;-5.7084,.9994,0;-.5571,1.3846,0;-7.0323,-2.0595,0;-6.1356,-2.5022,0;-6.8052,-2.7292,0;-8.4788,-.1988,0;-8.1992,.7613,0;-8.8191,.421,0;-1.4234,1.0026,0;-1.0172,.0888,0;-6.5896,-1.1628,0;-5.6929,-1.6055,0;-7.5186,-.4783,0;-7.2391,.4818,0;1.2948,-.4048,0;
Duplicates	CHEMBL111377_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111377_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111377_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111377_s0.sdf