CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109967_s0 (10747)

Formula C₁₉H₁₈N₂O₃S

MW 354.42

InChIKey AMTQQJLWTMFLBO-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.2408

PSA 93.59

MR 100.052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.45519

PM7_Total_Energy_ev -4012.20615

PM7_Electronic_Energy_ev -29557.66884

PM7_Dipole_Debye 4.68083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 364.61

PM7_COSMO_Volue_cubic_ang 408.65

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 7.814

PM7_Global_Hardness_ev 3.907

PM7_Global_Softness_ev 0.2559508574353724

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -0.97675

PM7_Electrophilicity_ev 3.3090894548246736

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

SMILES c1ccnc(c1)CC2CCc3cc(ccc3O2)CC4C(=O)NC(=O)S4

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)CC[C@@H](O2)Cc1ccccn1

InChI 1/C19H18N2O3S/c22-18-17(25-19(23)21-18)10-12-4-7-16-13(9-12)5-6-15(24-16)11-14-3-1-2-8-20-14/h1-4,7-9,15,17H,5-6,10-11H2,(H,21,22,23)/f/h21H

InChI_3D 1S/C19H18N2O3S/c22-18-17(25-19(23)21-18)10-12-4-7-16-13(9-12)5-6-15(24-16)11-14-3-1-2-8-20-14/h1-4,7-9,15,17H,5-6,10-11H2,(H,21,22,23)/t15-,17+/m1/s1

AuxInfo 1/1/N:1,2,5,3,14,15,4,7,6,18,19,9,8,11,17,10,16,12,13,20,21,22,23,24,25/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d6;s4d8;d5;;;s8;s14;s12;s15;s9s16;s11s17;d7s11;s12s13;d12;d13;s10s17;s13s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;5.9149,.633,0;4.9234,.8019,0;.8675,.4975,0;6.2168,2.3426,0;-.8675,1.5027,0;5.2328,2.5204,0;6.5615,1.4032,0;4.5843,1.7501,0;.8675,1.5027,0;8.9939,-.0322,0;10.6147,.0256,0;4.8918,3.462,0;3.9016,3.6411,0;9.2703,.9289,0;3.2531,2.8707,0;7.5465,1.2307,0;1.735,2.0001,0;0,2.0104,0;9.8251,-.5907,0;8.0543,-.3747,0;11.5761,-.2496,0;3.5948,1.9212,0;10.2698,.969,0;0,-.5,0;-1.3001,.2469,0;6.0872,.1636,0;4.602,.4189,0;1.3001,.2469,0;6.5385,2.7253,0;-1.3012,1.7514,0;4.8936,3.962,0;5.3845,3.5476,0;3.4692,3.8921,0;4.0742,4.1103,0;9.3036,1.4277,0;2.9326,3.2544,0;7.6328,1.7232,0;7.4603,.7382,0;1.4863,2.4339,0;1.9837,1.5664,0;9.8428,-1.0904,0;

Duplicates CHEMBL109967_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109967_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109967_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109967_s0.sdf

Formula	C₁₉H₁₈N₂O₃S
MW	354.42
InChIKey	AMTQQJLWTMFLBO-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.2408
PSA	93.59
MR	100.052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.45519
PM7_Total_Energy_ev	-4012.20615
PM7_Electronic_Energy_ev	-29557.66884
PM7_Dipole_Debye	4.68083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	364.61
PM7_COSMO_Volue_cubic_ang	408.65
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	7.814
PM7_Global_Hardness_ev	3.907
PM7_Global_Softness_ev	0.2559508574353724
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-0.97675
PM7_Electrophilicity_ev	3.3090894548246736
OPENEYE_Name	(5~{S})-5-[[(2~{R})-2-(2-pyridylmethyl)chroman-6-yl]methyl]thiazolidine-2,4-dione
SMILES	c1ccnc(c1)CC2CCc3cc(ccc3O2)CC4C(=O)NC(=O)S4
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)CC[C@@H](O2)Cc1ccccn1
InChI	1/C19H18N2O3S/c22-18-17(25-19(23)21-18)10-12-4-7-16-13(9-12)5-6-15(24-16)11-14-3-1-2-8-20-14/h1-4,7-9,15,17H,5-6,10-11H2,(H,21,22,23)/f/h21H
InChI_3D	1S/C19H18N2O3S/c22-18-17(25-19(23)21-18)10-12-4-7-16-13(9-12)5-6-15(24-16)11-14-3-1-2-8-20-14/h1-4,7-9,15,17H,5-6,10-11H2,(H,21,22,23)/t15-,17+/m1/s1
AuxInfo	1/1/N:1,2,5,3,14,15,4,7,6,18,19,9,8,11,17,10,16,12,13,20,21,22,23,24,25/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d6;s4d8;d5;;;s8;s14;s12;s15;s9s16;s11s17;d7s11;s12s13;d12;d13;s10s17;s13s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;5.9149,.633,0;4.9234,.8019,0;.8675,.4975,0;6.2168,2.3426,0;-.8675,1.5027,0;5.2328,2.5204,0;6.5615,1.4032,0;4.5843,1.7501,0;.8675,1.5027,0;8.9939,-.0322,0;10.6147,.0256,0;4.8918,3.462,0;3.9016,3.6411,0;9.2703,.9289,0;3.2531,2.8707,0;7.5465,1.2307,0;1.735,2.0001,0;0,2.0104,0;9.8251,-.5907,0;8.0543,-.3747,0;11.5761,-.2496,0;3.5948,1.9212,0;10.2698,.969,0;0,-.5,0;-1.3001,.2469,0;6.0872,.1636,0;4.602,.4189,0;1.3001,.2469,0;6.5385,2.7253,0;-1.3012,1.7514,0;4.8936,3.962,0;5.3845,3.5476,0;3.4692,3.8921,0;4.0742,4.1103,0;9.3036,1.4277,0;2.9326,3.2544,0;7.6328,1.7232,0;7.4603,.7382,0;1.4863,2.4339,0;1.9837,1.5664,0;9.8428,-1.0904,0;
Duplicates	CHEMBL109967_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109967_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109967_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109967_s0.sdf