CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107949_s0_p0 (8509)

Formula C₃₀H₄₂N₂O₅S

MW 542.73

InChIKey DTCZSWHPFSCCJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 3

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 5.67

logP 5.6287

PSA 96.77

MR 157.887

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.83422

PM7_Total_Energy_ev -6277.02769

PM7_Electronic_Energy_ev -67422.49045

PM7_Dipole_Debye 1.92474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 514.88

PM7_COSMO_Volue_cubic_ang 694.7

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 2.548744940145625

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

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

Canonical_SMILES CN(CCOc1ccc2c(c1)OCO2)CCCN1C(=O)CS[C@@H]1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

InChI 1/C30H42N2O5S/c1-29(2,3)22-15-20(16-23(27(22)34)30(4,5)6)28-32(26(33)18-38-28)12-8-11-31(7)13-14-35-21-9-10-24-25(17-21)37-19-36-24/h9-10,15-17,28,34H,8,11-14,18-19H2,1-7H3

InChI_3D 1S/C30H42N2O5S/c1-29(2,3)22-15-20(16-23(27(22)34)30(4,5)6)28-32(26(33)18-38-28)12-8-11-31(7)13-14-35-21-9-10-24-25(17-21)37-19-36-24/h9-10,15-17,28,34H,8,11-14,18-19H2,1-7H3/t28-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,22,23,24,2,1,26,25,27,28,3,4,5,14,15,6,11,7,8,9,10,13,12,16,29,30,32,31,33,36,37,34,35,38/E:(1,2,3,4,5,6)(15,16)(22,23)(29,30)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;;;s24;s24;;s27;s7s17s18s19;s8s20s21s22;s13s16s25;s23s26s27;d13;s9s15;s10s15;s12;s11s28;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;s36;/rC:8.514,-4.4474,0;7.9202,-3.6357,0;2.814,1.8135,0;1.3123,2.6825,0;6.5129,-4.6525,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;8.0972,-5.3626,0;7.0954,-5.4653,0;6.9196,-3.7383,0;2.8209,3.5575,0;;-.3065,.9519,0;7.7543,-6.9557,0;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;1.5883,-.8097,0;2.762,-2.4291,0;4.3435,-3.1354,0;5.3381,-3.032,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;8.5043,-6.2837,0;6.8834,-6.4499,0;3.3218,4.423,0;6.3328,-2.9286,0;.5007,1.5426,0;9.0114,-4.3964,0;8.1234,-3.1788,0;3.0629,1.3799,0;.8123,2.6823,0;6.0154,-4.7032,0;-.7634,.7488,0;-.5571,1.3846,0;8.1251,-7.2912,0;7.4594,-7.3595,0;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;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;5.2864,-2.5347,0;5.3898,-3.5293,0;3.8218,4.4225,0;

Duplicates CHEMBL107949_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107949_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107949_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107949_s0_p0.sdf

Formula	C₃₀H₄₂N₂O₅S
MW	542.73
InChIKey	DTCZSWHPFSCCJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	3
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	5.67
logP	5.6287
PSA	96.77
MR	157.887
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.83422
PM7_Total_Energy_ev	-6277.02769
PM7_Electronic_Energy_ev	-67422.49045
PM7_Dipole_Debye	1.92474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	514.88
PM7_COSMO_Volue_cubic_ang	694.7
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	2.548744940145625
OPENEYE_Name	(2~{R})-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methyl-amino]propyl]-2-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)thiazolidin-4-one
SMILES	c1cc(cc2c1OCO2)OCCN(C)CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CN(CCOc1ccc2c(c1)OCO2)CCCN1C(=O)CS[C@@H]1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI	1/C30H42N2O5S/c1-29(2,3)22-15-20(16-23(27(22)34)30(4,5)6)28-32(26(33)18-38-28)12-8-11-31(7)13-14-35-21-9-10-24-25(17-21)37-19-36-24/h9-10,15-17,28,34H,8,11-14,18-19H2,1-7H3
InChI_3D	1S/C30H42N2O5S/c1-29(2,3)22-15-20(16-23(27(22)34)30(4,5)6)28-32(26(33)18-38-28)12-8-11-31(7)13-14-35-21-9-10-24-25(17-21)37-19-36-24/h9-10,15-17,28,34H,8,11-14,18-19H2,1-7H3/t28-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,22,23,24,2,1,26,25,27,28,3,4,5,14,15,6,11,7,8,9,10,13,12,16,29,30,32,31,33,36,37,34,35,38/E:(1,2,3,4,5,6)(15,16)(22,23)(29,30)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;;;s24;s24;;s27;s7s17s18s19;s8s20s21s22;s13s16s25;s23s26s27;d13;s9s15;s10s15;s12;s11s28;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;s36;/rC:8.514,-4.4474,0;7.9202,-3.6357,0;2.814,1.8135,0;1.3123,2.6825,0;6.5129,-4.6525,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;8.0972,-5.3626,0;7.0954,-5.4653,0;6.9196,-3.7383,0;2.8209,3.5575,0;;-.3065,.9519,0;7.7543,-6.9557,0;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;1.5883,-.8097,0;2.762,-2.4291,0;4.3435,-3.1354,0;5.3381,-3.032,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;8.5043,-6.2837,0;6.8834,-6.4499,0;3.3218,4.423,0;6.3328,-2.9286,0;.5007,1.5426,0;9.0114,-4.3964,0;8.1234,-3.1788,0;3.0629,1.3799,0;.8123,2.6823,0;6.0154,-4.7032,0;-.7634,.7488,0;-.5571,1.3846,0;8.1251,-7.2912,0;7.4594,-7.3595,0;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;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;5.2864,-2.5347,0;5.3898,-3.5293,0;3.8218,4.4225,0;
Duplicates	CHEMBL107949_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107949_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107949_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107949_s0_p0.sdf