CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193148_s0 (2535615)

Formula C₂₆H₃₅NO₂S

MW 425.63

InChIKey KKZINFHFSSBRJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.24

logP 6.63

PSA 54.84

MR 132.559

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.90105

PM7_Total_Energy_ev -4620.30436

PM7_Electronic_Energy_ev -41340.00209

PM7_Dipole_Debye 5.06943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 479.19

PM7_COSMO_Volue_cubic_ang 562.35

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.61128003003003

OPENEYE_Name (2~{R})-3-benzyl-2-[4-[(3~{R})-3,7-dimethyloctoxy]phenyl]thiazolidin-4-one

SMILES c1ccc(cc1)CN2C(=O)CSC2c3ccc(cc3)OCCC(C)CCCC(C)C

Canonical_SMILES C[C@@H](CCOc1ccc(cc1)[C@H]1SCC(=O)N1Cc1ccccc1)CCCC(C)C

InChI 1/C26H35NO2S/c1-20(2)8-7-9-21(3)16-17-29-24-14-12-23(13-15-24)26-27(25(28)19-30-26)18-22-10-5-4-6-11-22/h4-6,10-15,20-21,26H,7-9,16-19H2,1-3H3

InChI_3D 1S/C26H35NO2S/c1-20(2)8-7-9-21(3)16-17-29-24-14-12-23(13-15-24)26-27(25(28)19-30-26)18-22-10-5-4-6-11-22/h4-6,10-15,20-21,26H,7-9,16-19H2,1-3H3/t21-,26-/m1/s1

AuxInfo 1/0/N:16,17,18,1,2,3,20,21,22,6,7,4,5,8,9,23,24,19,14,25,26,11,10,12,13,15,27,28,29,30/E:(1,2)(5,6)(10,11)(12,13)(14,15)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s13;s10;;;;s11;;s20;s20;;s23;s16s17s21;s18s22s23;s13s15s19;d13;s12s24;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:3.3549,-3.2472,0;2.3606,-3.3535,0;3.7654,-2.3353,0;2.814,1.8135,0;1.3123,2.6825,0;1.7707,-2.5396,0;3.1755,-1.5214,0;3.3175,2.6835,0;1.8158,3.5525,0;1.814,1.8174,0;2.1751,-1.6194,0;2.8209,3.5575,0;;-.3065,.9519,0;1.3131,.9519,0;10.3208,3.4159,0;11.3218,4.4149,0;6.3208,3.42,0;1.5883,-.8097,0;8.3218,4.4179,0;9.3218,4.4169,0;7.3218,4.419,0;5.3218,4.421,0;4.3218,4.422,0;10.3218,4.4159,0;6.3218,4.42,0;1.0014,0,0;-.5889,-.8082,0;3.3218,4.423,0;.5007,1.5426,0;3.6484,-3.652,0;2.1573,-3.8103,0;4.2628,-2.2843,0;3.0629,1.3799,0;.8123,2.6823,0;1.2735,-2.5927,0;3.3807,-1.0654,0;3.8175,2.6816,0;1.565,3.9851,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;9.8208,3.4164,0;10.8208,3.4154,0;10.3203,2.9159,0;11.3213,3.9149,0;11.3223,4.9149,0;11.8218,4.4144,0;5.8208,3.4205,0;6.8208,3.4195,0;6.3203,2.92,0;1.1834,-1.1031,0;1.9931,-.5163,0;8.3213,3.9179,0;8.3223,4.9179,0;9.3213,3.9169,0;9.3223,4.9169,0;7.3213,3.919,0;7.3223,4.919,0;5.3213,3.921,0;5.3223,4.921,0;4.3223,4.922,0;4.3213,3.922,0;10.3223,4.9159,0;6.3223,4.92,0;

Duplicates CHEMBL5193148_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193148_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193148_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193148_s0.sdf

Formula	C₂₆H₃₅NO₂S
MW	425.63
InChIKey	KKZINFHFSSBRJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.24
logP	6.63
PSA	54.84
MR	132.559
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.90105
PM7_Total_Energy_ev	-4620.30436
PM7_Electronic_Energy_ev	-41340.00209
PM7_Dipole_Debye	5.06943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	479.19
PM7_COSMO_Volue_cubic_ang	562.35
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.61128003003003
OPENEYE_Name	(2~{R})-3-benzyl-2-[4-[(3~{R})-3,7-dimethyloctoxy]phenyl]thiazolidin-4-one
SMILES	c1ccc(cc1)CN2C(=O)CSC2c3ccc(cc3)OCCC(C)CCCC(C)C
Canonical_SMILES	C[C@@H](CCOc1ccc(cc1)[C@H]1SCC(=O)N1Cc1ccccc1)CCCC(C)C
InChI	1/C26H35NO2S/c1-20(2)8-7-9-21(3)16-17-29-24-14-12-23(13-15-24)26-27(25(28)19-30-26)18-22-10-5-4-6-11-22/h4-6,10-15,20-21,26H,7-9,16-19H2,1-3H3
InChI_3D	1S/C26H35NO2S/c1-20(2)8-7-9-21(3)16-17-29-24-14-12-23(13-15-24)26-27(25(28)19-30-26)18-22-10-5-4-6-11-22/h4-6,10-15,20-21,26H,7-9,16-19H2,1-3H3/t21-,26-/m1/s1
AuxInfo	1/0/N:16,17,18,1,2,3,20,21,22,6,7,4,5,8,9,23,24,19,14,25,26,11,10,12,13,15,27,28,29,30/E:(1,2)(5,6)(10,11)(12,13)(14,15)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s13;s10;;;;s11;;s20;s20;;s23;s16s17s21;s18s22s23;s13s15s19;d13;s12s24;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:3.3549,-3.2472,0;2.3606,-3.3535,0;3.7654,-2.3353,0;2.814,1.8135,0;1.3123,2.6825,0;1.7707,-2.5396,0;3.1755,-1.5214,0;3.3175,2.6835,0;1.8158,3.5525,0;1.814,1.8174,0;2.1751,-1.6194,0;2.8209,3.5575,0;;-.3065,.9519,0;1.3131,.9519,0;10.3208,3.4159,0;11.3218,4.4149,0;6.3208,3.42,0;1.5883,-.8097,0;8.3218,4.4179,0;9.3218,4.4169,0;7.3218,4.419,0;5.3218,4.421,0;4.3218,4.422,0;10.3218,4.4159,0;6.3218,4.42,0;1.0014,0,0;-.5889,-.8082,0;3.3218,4.423,0;.5007,1.5426,0;3.6484,-3.652,0;2.1573,-3.8103,0;4.2628,-2.2843,0;3.0629,1.3799,0;.8123,2.6823,0;1.2735,-2.5927,0;3.3807,-1.0654,0;3.8175,2.6816,0;1.565,3.9851,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;9.8208,3.4164,0;10.8208,3.4154,0;10.3203,2.9159,0;11.3213,3.9149,0;11.3223,4.9149,0;11.8218,4.4144,0;5.8208,3.4205,0;6.8208,3.4195,0;6.3203,2.92,0;1.1834,-1.1031,0;1.9931,-.5163,0;8.3213,3.9179,0;8.3223,4.9179,0;9.3213,3.9169,0;9.3223,4.9169,0;7.3213,3.919,0;7.3223,4.919,0;5.3213,3.921,0;5.3223,4.921,0;4.3223,4.922,0;4.3213,3.922,0;10.3223,4.9159,0;6.3223,4.92,0;
Duplicates	CHEMBL5193148_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193148_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193148_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193148_s0.sdf