CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109941_s0 (10720)

Formula C₂₁H₂₁NO₄S

MW 383.46

InChIKey LMLLLSOVMLYKFD-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.8544

PSA 89.93

MR 108.749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.62535

PM7_Total_Energy_ev -4407.4135

PM7_Electronic_Energy_ev -33487.84577

PM7_Dipole_Debye 2.61336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 395.6

PM7_COSMO_Volue_cubic_ang 446.98

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 3.298504802699896

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

SMILES c1cc2c(cc1CC3C(=O)NC(=O)S3)CCC(O2)Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)C[C@H]1CCc2c(O1)ccc(c2)C[C@@H]1SC(=O)NC1=O

InChI 1/C21H21NO4S/c1-25-16-6-2-13(3-7-16)11-17-8-5-15-10-14(4-9-18(15)26-17)12-19-20(23)22-21(24)27-19/h2-4,6-7,9-10,17,19H,5,8,11-12H2,1H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C21H21NO4S/c1-25-16-6-2-13(3-7-16)11-17-8-5-15-10-14(4-9-18(15)26-17)12-19-20(23)22-21(24)27-19/h2-4,6-7,9-10,17,19H,5,8,11-12H2,1H3,(H,22,23,24)/t17-,19+/m1/s1

AuxInfo 1/1/N:19,2,3,1,15,5,6,16,4,7,21,20,9,10,8,12,18,11,17,13,14,22,23,24,26,25,27/E:(2,3)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7;s4d8;s5d6;;;s8;s15;s13;s16;;s10s17;s9s18;s13s14;d13;d14;s11s18;s12s19;s14s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:-2.9266,-1.165,0;-7.0436,-4.0881,0;-8.5994,-3.3201,0;-3.8439,-1.5777,0;-7.4885,-4.9895,0;-9.0443,-4.2215,0;-3.6294,.4224,0;-4.5454,.0212,0;-7.6013,-3.258,0;-2.8195,-.165,0;-4.6542,-.9798,0;-8.4911,-5.0607,0;;1.3131,.9519,0;-5.3536,.6127,0;-6.2754,.209,0;-.3065,.9519,0;-6.384,-.7921,0;-8.3785,-6.7891,0;-1.9057,.2411,0;-7.1586,-2.3613,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5709,-1.3897,0;-8.9338,-5.9574,0;.5007,1.5426,0;-2.5219,-1.4585,0;-6.5447,-4.0549,0;-8.8764,-2.9039,0;-3.897,-2.0749,0;-7.2097,-5.4045,0;-9.5433,-4.2525,0;-3.5759,.9196,0;-5.631,1.0287,0;-4.9924,.9584,0;-6.7743,.1763,0;-6.3938,.6948,0;-.5571,1.3846,0;-6.8641,-.6523,0;-7.9627,-6.5115,0;-8.7944,-7.0667,0;-8.1009,-7.205,0;-2.1087,.698,0;-1.7026,-.2158,0;-7.607,-2.14,0;-6.7103,-2.5826,0;1.2948,-.4048,0;

Duplicates CHEMBL109941_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109941_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109941_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109941_s0.sdf

Formula	C₂₁H₂₁NO₄S
MW	383.46
InChIKey	LMLLLSOVMLYKFD-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.8544
PSA	89.93
MR	108.749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.62535
PM7_Total_Energy_ev	-4407.4135
PM7_Electronic_Energy_ev	-33487.84577
PM7_Dipole_Debye	2.61336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	395.6
PM7_COSMO_Volue_cubic_ang	446.98
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	3.298504802699896
OPENEYE_Name	(5~{S})-5-[[(2~{R})-2-[(4-methoxyphenyl)methyl]chroman-6-yl]methyl]thiazolidine-2,4-dione
SMILES	c1cc2c(cc1CC3C(=O)NC(=O)S3)CCC(O2)Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H]1CCc2c(O1)ccc(c2)C[C@@H]1SC(=O)NC1=O
InChI	1/C21H21NO4S/c1-25-16-6-2-13(3-7-16)11-17-8-5-15-10-14(4-9-18(15)26-17)12-19-20(23)22-21(24)27-19/h2-4,6-7,9-10,17,19H,5,8,11-12H2,1H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C21H21NO4S/c1-25-16-6-2-13(3-7-16)11-17-8-5-15-10-14(4-9-18(15)26-17)12-19-20(23)22-21(24)27-19/h2-4,6-7,9-10,17,19H,5,8,11-12H2,1H3,(H,22,23,24)/t17-,19+/m1/s1
AuxInfo	1/1/N:19,2,3,1,15,5,6,16,4,7,21,20,9,10,8,12,18,11,17,13,14,22,23,24,26,25,27/E:(2,3)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7;s4d8;s5d6;;;s8;s15;s13;s16;;s10s17;s9s18;s13s14;d13;d14;s11s18;s12s19;s14s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:-2.9266,-1.165,0;-7.0436,-4.0881,0;-8.5994,-3.3201,0;-3.8439,-1.5777,0;-7.4885,-4.9895,0;-9.0443,-4.2215,0;-3.6294,.4224,0;-4.5454,.0212,0;-7.6013,-3.258,0;-2.8195,-.165,0;-4.6542,-.9798,0;-8.4911,-5.0607,0;;1.3131,.9519,0;-5.3536,.6127,0;-6.2754,.209,0;-.3065,.9519,0;-6.384,-.7921,0;-8.3785,-6.7891,0;-1.9057,.2411,0;-7.1586,-2.3613,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5709,-1.3897,0;-8.9338,-5.9574,0;.5007,1.5426,0;-2.5219,-1.4585,0;-6.5447,-4.0549,0;-8.8764,-2.9039,0;-3.897,-2.0749,0;-7.2097,-5.4045,0;-9.5433,-4.2525,0;-3.5759,.9196,0;-5.631,1.0287,0;-4.9924,.9584,0;-6.7743,.1763,0;-6.3938,.6948,0;-.5571,1.3846,0;-6.8641,-.6523,0;-7.9627,-6.5115,0;-8.7944,-7.0667,0;-8.1009,-7.205,0;-2.1087,.698,0;-1.7026,-.2158,0;-7.607,-2.14,0;-6.7103,-2.5826,0;1.2948,-.4048,0;
Duplicates	CHEMBL109941_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109941_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109941_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109941_s0.sdf