CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104689_s0_p0 (4875)

Formula C₃₁H₄₄N₂O₅S

MW 556.76

InChIKey MOIQVOKPJIZNBO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.16

logP 6.0188

PSA 96.77

MR 162.694

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.73611

PM7_Total_Energy_ev -6426.88843

PM7_Electronic_Energy_ev -72177.72541

PM7_Dipole_Debye 2.12472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 496.46

PM7_COSMO_Volue_cubic_ang 730.06

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.396088077858881

OPENEYE_Name (2~{R})-3-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methyl-amino]propyl]-2-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)thiazolidin-4-one

SMILES c1cc(cc2c1OCO2)OCCCN(C)CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES CN(CCCN1C(=O)CS[C@@H]1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)CCCOc1ccc2c(c1)OCO2

InChI 1/C31H44N2O5S/c1-30(2,3)23-16-21(17-24(28(23)35)31(4,5)6)29-33(27(34)19-39-29)14-8-12-32(7)13-9-15-36-22-10-11-25-26(18-22)38-20-37-25/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3

InChI_3D 1S/C31H44N2O5S/c1-30(2,3)23-16-21(17-24(28(23)35)31(4,5)6)29-33(27(34)19-39-29)14-8-12-32(7)13-9-15-36-22-10-11-25-26(18-22)38-20-37-25/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3/t29-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,22,23,24,25,2,1,27,28,26,29,3,4,5,14,15,6,11,7,8,9,10,13,12,16,30,31,33,32,34,37,38,35,36,39/E:(1,2,3,4,5,6)(16,17)(23,24)(30,31)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;;;;s24;s24;s25;s25;s7s17s18s19;s8s20s21s22;s13s16s26;s23s27s28;d13;s9s15;s10s15;s12;s11s29;s14s16;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s37;/rC:9.5086,-4.344,0;8.9148,-3.5323,0;2.814,1.8135,0;1.3123,2.6825,0;7.5075,-4.5491,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;9.0919,-5.2592,0;8.09,-5.362,0;7.9143,-3.6349,0;2.8209,3.5575,0;;-.3065,.9519,0;8.749,-6.8523,0;1.3131,.9519,0;5.0635,1.6766,0;5.0714,3.6766,0;6.0675,2.6726,0;1.8029,5.5681,0;.4362,5.9314,0;.0728,4.5647,0;2.9411,-4.1518,0;2.1751,-1.6194,0;5.3381,-3.032,0;1.5883,-.8097,0;2.762,-2.4291,0;4.3435,-3.1354,0;6.3328,-2.9286,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;9.499,-6.1803,0;7.8781,-6.3465,0;3.3218,4.423,0;7.3274,-2.8252,0;.5007,1.5426,0;10.006,-4.293,0;9.118,-3.0754,0;3.0629,1.3799,0;.8123,2.6823,0;7.0101,-4.5999,0;-.7634,.7488,0;-.5571,1.3846,0;9.1197,-7.1878,0;8.4541,-7.2561,0;1.7695,.7478,0;4.5635,1.6786,0;5.0615,1.1766,0;5.5635,1.6746,0;5.5714,3.6746,0;4.5714,3.6786,0;5.0734,4.1766,0;6.0655,2.1727,0;6.0694,3.1726,0;6.5674,2.6707,0;2.0537,5.1355,0;1.5521,6.0006,0;2.2354,5.8189,0;.8687,6.1823,0;.0036,5.6806,0;.1853,6.364,0;-.178,4.9972,0;.3236,4.1322,0;-.3597,4.3139,0;3.3976,-4.3557,0;2.4845,-3.9479,0;2.7372,-4.6084,0;2.58,-1.3259,0;1.7703,-1.9128,0;5.2864,-2.5347,0;5.3898,-3.5293,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.1668,-2.1356,0;2.3571,-2.7225,0;4.3952,-3.6327,0;4.2918,-2.638,0;6.2811,-2.4313,0;6.3845,-3.4259,0;3.8218,4.4225,0;

Duplicates CHEMBL104689_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104689_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104689_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104689_s0_p0.sdf

Formula	C₃₁H₄₄N₂O₅S
MW	556.76
InChIKey	MOIQVOKPJIZNBO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.16
logP	6.0188
PSA	96.77
MR	162.694
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.73611
PM7_Total_Energy_ev	-6426.88843
PM7_Electronic_Energy_ev	-72177.72541
PM7_Dipole_Debye	2.12472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	496.46
PM7_COSMO_Volue_cubic_ang	730.06
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.396088077858881
OPENEYE_Name	(2~{R})-3-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methyl-amino]propyl]-2-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)thiazolidin-4-one
SMILES	c1cc(cc2c1OCO2)OCCCN(C)CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CN(CCCN1C(=O)CS[C@@H]1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)CCCOc1ccc2c(c1)OCO2
InChI	1/C31H44N2O5S/c1-30(2,3)23-16-21(17-24(28(23)35)31(4,5)6)29-33(27(34)19-39-29)14-8-12-32(7)13-9-15-36-22-10-11-25-26(18-22)38-20-37-25/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3
InChI_3D	1S/C31H44N2O5S/c1-30(2,3)23-16-21(17-24(28(23)35)31(4,5)6)29-33(27(34)19-39-29)14-8-12-32(7)13-9-15-36-22-10-11-25-26(18-22)38-20-37-25/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3/t29-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,22,23,24,25,2,1,27,28,26,29,3,4,5,14,15,6,11,7,8,9,10,13,12,16,30,31,33,32,34,37,38,35,36,39/E:(1,2,3,4,5,6)(16,17)(23,24)(30,31)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;;;;s24;s24;s25;s25;s7s17s18s19;s8s20s21s22;s13s16s26;s23s27s28;d13;s9s15;s10s15;s12;s11s29;s14s16;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s37;/rC:9.5086,-4.344,0;8.9148,-3.5323,0;2.814,1.8135,0;1.3123,2.6825,0;7.5075,-4.5491,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;9.0919,-5.2592,0;8.09,-5.362,0;7.9143,-3.6349,0;2.8209,3.5575,0;;-.3065,.9519,0;8.749,-6.8523,0;1.3131,.9519,0;5.0635,1.6766,0;5.0714,3.6766,0;6.0675,2.6726,0;1.8029,5.5681,0;.4362,5.9314,0;.0728,4.5647,0;2.9411,-4.1518,0;2.1751,-1.6194,0;5.3381,-3.032,0;1.5883,-.8097,0;2.762,-2.4291,0;4.3435,-3.1354,0;6.3328,-2.9286,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;9.499,-6.1803,0;7.8781,-6.3465,0;3.3218,4.423,0;7.3274,-2.8252,0;.5007,1.5426,0;10.006,-4.293,0;9.118,-3.0754,0;3.0629,1.3799,0;.8123,2.6823,0;7.0101,-4.5999,0;-.7634,.7488,0;-.5571,1.3846,0;9.1197,-7.1878,0;8.4541,-7.2561,0;1.7695,.7478,0;4.5635,1.6786,0;5.0615,1.1766,0;5.5635,1.6746,0;5.5714,3.6746,0;4.5714,3.6786,0;5.0734,4.1766,0;6.0655,2.1727,0;6.0694,3.1726,0;6.5674,2.6707,0;2.0537,5.1355,0;1.5521,6.0006,0;2.2354,5.8189,0;.8687,6.1823,0;.0036,5.6806,0;.1853,6.364,0;-.178,4.9972,0;.3236,4.1322,0;-.3597,4.3139,0;3.3976,-4.3557,0;2.4845,-3.9479,0;2.7372,-4.6084,0;2.58,-1.3259,0;1.7703,-1.9128,0;5.2864,-2.5347,0;5.3898,-3.5293,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.1668,-2.1356,0;2.3571,-2.7225,0;4.3952,-3.6327,0;4.2918,-2.638,0;6.2811,-2.4313,0;6.3845,-3.4259,0;3.8218,4.4225,0;
Duplicates	CHEMBL104689_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104689_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104689_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104689_s0_p0.sdf