CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110371_s0 (11209)

Formula C₃₁H₃₃NO₅S

MW 531.67

InChIKey PDLRMEVVAPMLSR-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.38

logP 6.5764

PSA 99.16

MR 154.505

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.31424

PM7_Total_Energy_ev -6093.01277

PM7_Electronic_Energy_ev -57940.80011

PM7_Dipole_Debye 2.82258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 540.04

PM7_COSMO_Volue_cubic_ang 643.4

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 3.242224062414454

OPENEYE_Name (5~{S})-5-[[4-[[(2~{S})-6-benzyloxy-2,5,7,8-tetramethyl-chroman-2-yl]methoxy]phenyl]methyl]thiazolidine-2,4-dione

SMILES c1ccc(cc1)COc2c(c3c(c(c2C)C)OC(CC3)(C)COc4ccc(cc4)CC5C(=O)NC(=O)S5)C

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OCc1ccccc1)C

InChI 1/C31H33NO5S/c1-19-20(2)28-25(21(3)27(19)35-17-23-8-6-5-7-9-23)14-15-31(4,37-28)18-36-24-12-10-22(11-13-24)16-26-29(33)32-30(34)38-26/h5-13,26H,14-18H2,1-4H3,(H,32,33,34)/f/h32H

InChI_3D 1S/C31H33NO5S/c1-19-20(2)28-25(21(3)27(19)35-17-23-8-6-5-7-9-23)14-15-31(4,37-28)18-36-24-12-10-22(11-13-24)16-26-29(33)32-30(34)38-26/h5-13,26H,14-18H2,1-4H3,(H,32,33,34)/t26-,31-/m0/s1

AuxInfo 1/1/N:27,26,25,28,1,2,3,4,5,6,7,8,9,21,22,29,30,31,15,14,13,11,12,17,10,23,18,16,19,20,24,32,33,34,36,37,35,38/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;d10;;s14;s10d14;s8d9;s13d15;;;s10;s21;s19;s22;s13;s14;s15;s24;s11s23;s12;s24;s19s20;d19;d20;s16s24;s18s30;s17s31;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:-4.2898,-9.2741,0;-5.1157,-9.838,0;-4.3595,-8.2765,0;-6.0204,-9.3999,0;-5.2642,-7.8384,0;-3.6264,.4256,0;-2.9217,-1.1598,0;-4.545,.0173,0;-3.8403,-1.5681,0;-7.2662,-4.22,0;-2.8195,-.165,0;-6.0992,-8.3979,0;-7.1991,-5.2177,0;-9.0083,-4.3383,0;-8.9307,-5.3411,0;-8.1712,-3.7785,0;-4.6566,-.9816,0;-8.0262,-5.7808,0;;1.3131,.9519,0;-6.4359,-3.66,0;-6.5034,-2.656,0;-.3065,.9519,0;-7.4085,-2.2146,0;-6.2999,-5.6553,0;-9.9078,-3.9015,0;-9.7573,-5.9039,0;-8.6225,-.9541,0;-1.9057,.2411,0;-6.9992,-7.962,0;-6.379,-.7995,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-8.2462,-2.7772,0;-7.8992,-7.5262,0;-5.5704,-1.3878,0;.5007,1.5426,0;-3.8398,-9.492,0;-5.0787,-10.3367,0;-3.9453,-7.9963,0;-6.4333,-9.6819,0;-5.299,-7.3396,0;-3.5731,.9228,0;-2.517,-1.4534,0;-4.9484,.3127,0;-3.8914,-2.0655,0;-5.9506,-3.5399,0;-6.233,-4.117,0;-6.3652,-2.1755,0;-6.0062,-2.7091,0;-.5571,1.3846,0;-6.0811,-5.2058,0;-6.5187,-6.1049,0;-5.8503,-5.8741,0;-10.1262,-4.3513,0;-9.6894,-3.4517,0;-10.3576,-3.6831,0;-9.4759,-6.3172,0;-10.0387,-5.4906,0;-10.1706,-6.1853,0;-8.9826,-1.301,0;-8.2624,-.6073,0;-8.9694,-.594,0;-1.7026,-.2158,0;-2.1087,.698,0;-7.2172,-8.412,0;-6.7813,-7.512,0;-6.0849,-.3951,0;-6.7833,-.5053,0;1.2948,-.4048,0;

Duplicates CHEMBL110371_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110371_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110371_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110371_s0.sdf

Formula	C₃₁H₃₃NO₅S
MW	531.67
InChIKey	PDLRMEVVAPMLSR-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.38
logP	6.5764
PSA	99.16
MR	154.505
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.31424
PM7_Total_Energy_ev	-6093.01277
PM7_Electronic_Energy_ev	-57940.80011
PM7_Dipole_Debye	2.82258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	540.04
PM7_COSMO_Volue_cubic_ang	643.4
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	3.242224062414454
OPENEYE_Name	(5~{S})-5-[[4-[[(2~{S})-6-benzyloxy-2,5,7,8-tetramethyl-chroman-2-yl]methoxy]phenyl]methyl]thiazolidine-2,4-dione
SMILES	c1ccc(cc1)COc2c(c3c(c(c2C)C)OC(CC3)(C)COc4ccc(cc4)CC5C(=O)NC(=O)S5)C
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OCc1ccccc1)C
InChI	1/C31H33NO5S/c1-19-20(2)28-25(21(3)27(19)35-17-23-8-6-5-7-9-23)14-15-31(4,37-28)18-36-24-12-10-22(11-13-24)16-26-29(33)32-30(34)38-26/h5-13,26H,14-18H2,1-4H3,(H,32,33,34)/f/h32H
InChI_3D	1S/C31H33NO5S/c1-19-20(2)28-25(21(3)27(19)35-17-23-8-6-5-7-9-23)14-15-31(4,37-28)18-36-24-12-10-22(11-13-24)16-26-29(33)32-30(34)38-26/h5-13,26H,14-18H2,1-4H3,(H,32,33,34)/t26-,31-/m0/s1
AuxInfo	1/1/N:27,26,25,28,1,2,3,4,5,6,7,8,9,21,22,29,30,31,15,14,13,11,12,17,10,23,18,16,19,20,24,32,33,34,36,37,35,38/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;d10;;s14;s10d14;s8d9;s13d15;;;s10;s21;s19;s22;s13;s14;s15;s24;s11s23;s12;s24;s19s20;d19;d20;s16s24;s18s30;s17s31;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:-4.2898,-9.2741,0;-5.1157,-9.838,0;-4.3595,-8.2765,0;-6.0204,-9.3999,0;-5.2642,-7.8384,0;-3.6264,.4256,0;-2.9217,-1.1598,0;-4.545,.0173,0;-3.8403,-1.5681,0;-7.2662,-4.22,0;-2.8195,-.165,0;-6.0992,-8.3979,0;-7.1991,-5.2177,0;-9.0083,-4.3383,0;-8.9307,-5.3411,0;-8.1712,-3.7785,0;-4.6566,-.9816,0;-8.0262,-5.7808,0;;1.3131,.9519,0;-6.4359,-3.66,0;-6.5034,-2.656,0;-.3065,.9519,0;-7.4085,-2.2146,0;-6.2999,-5.6553,0;-9.9078,-3.9015,0;-9.7573,-5.9039,0;-8.6225,-.9541,0;-1.9057,.2411,0;-6.9992,-7.962,0;-6.379,-.7995,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-8.2462,-2.7772,0;-7.8992,-7.5262,0;-5.5704,-1.3878,0;.5007,1.5426,0;-3.8398,-9.492,0;-5.0787,-10.3367,0;-3.9453,-7.9963,0;-6.4333,-9.6819,0;-5.299,-7.3396,0;-3.5731,.9228,0;-2.517,-1.4534,0;-4.9484,.3127,0;-3.8914,-2.0655,0;-5.9506,-3.5399,0;-6.233,-4.117,0;-6.3652,-2.1755,0;-6.0062,-2.7091,0;-.5571,1.3846,0;-6.0811,-5.2058,0;-6.5187,-6.1049,0;-5.8503,-5.8741,0;-10.1262,-4.3513,0;-9.6894,-3.4517,0;-10.3576,-3.6831,0;-9.4759,-6.3172,0;-10.0387,-5.4906,0;-10.1706,-6.1853,0;-8.9826,-1.301,0;-8.2624,-.6073,0;-8.9694,-.594,0;-1.7026,-.2158,0;-2.1087,.698,0;-7.2172,-8.412,0;-6.7813,-7.512,0;-6.0849,-.3951,0;-6.7833,-.5053,0;1.2948,-.4048,0;
Duplicates	CHEMBL110371_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110371_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110371_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110371_s0.sdf