CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104257_s0_p0 (4413)

Formula C₂₅H₃₂N₂O₅S

MW 472.6

InChIKey VBGBXTLGNDFJCA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

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 0

XLogP3 0

XLogP 3.42

logP 3.9589

PSA 96.77

MR 134.245

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.05068

PM7_Total_Energy_ev -5527.58198

PM7_Electronic_Energy_ev -54510.73867

PM7_Dipole_Debye 3.6326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 423.05

PM7_COSMO_Volue_cubic_ang 588.54

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.4465

PM7_Electronigativity_ev 4.4465

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.445437507730365

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

SMILES c1cc(cc2c1OCO2)OCCN(C)CCCN3C(=O)CSC3c4cc(c(c(c4C)C)O)C

Canonical_SMILES CN(CCOc1ccc2c(c1)OCO2)CCCN1C(=O)CS[C@H]1c1cc(C)c(c(c1C)C)O

InChI 1/C25H32N2O5S/c1-16-12-20(17(2)18(3)24(16)29)25-27(23(28)14-33-25)9-5-8-26(4)10-11-30-19-6-7-21-22(13-19)32-15-31-21/h6-7,12-13,25,29H,5,8-11,14-15H2,1-4H3

InChI_3D 1S/C25H32N2O5S/c1-16-12-20(17(2)18(3)24(16)29)25-27(23(28)14-33-25)9-5-8-26(4)10-11-30-19-6-7-21-22(13-19)32-15-31-21/h6-7,12-13,25,29H,5,8-11,14-15H2,1-4H3/t25-/m0/s1

AuxInfo 1/0/N:17,18,19,20,21,2,1,23,22,24,25,3,4,14,15,6,7,8,11,5,9,10,13,12,16,27,26,28,31,32,29,30,33/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s5;d7;s1;s4d9;s2d4;d6s8;;s13;;s5;s6;s7;s8;;;s21;s21;;s24;s13s16s22;s20s23s24;d13;s9s15;s10s15;s12;s11s25;s14s16;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;/rC:8.514,-4.4474,0;7.9202,-3.6357,0;3.1897,2.4627,0;6.5129,-4.6525,0;2.1896,2.4666,0;3.6931,3.3327,0;1.688,3.3317,0;2.1914,4.2017,0;8.0972,-5.3626,0;7.0954,-5.4653,0;6.9196,-3.7383,0;3.1966,4.2066,0;;-.3065,.9519,0;7.7543,-6.9557,0;1.3131,.9519,0;4.6931,3.3287,0;.688,3.3312,0;1.6898,5.0667,0;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;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;8.5043,-6.2837,0;6.8834,-6.4499,0;3.6975,5.0721,0;6.3328,-2.9286,0;.5007,1.5426,0;9.0114,-4.3964,0;8.1234,-3.1788,0;3.4386,2.029,0;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;4.6911,2.8287,0;4.6951,3.8287,0;5.1931,3.3267,0;.6877,3.8312,0;.6882,2.8312,0;.188,3.331,0;2.1223,5.3176,0;1.2572,4.8159,0;1.4389,5.4993,0;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;4.1975,5.0716,0;

Duplicates CHEMBL104257_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104257_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104257_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104257_s0_p0.sdf

Formula	C₂₅H₃₂N₂O₅S
MW	472.6
InChIKey	VBGBXTLGNDFJCA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
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	0
XLogP3	0
XLogP	3.42
logP	3.9589
PSA	96.77
MR	134.245
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.05068
PM7_Total_Energy_ev	-5527.58198
PM7_Electronic_Energy_ev	-54510.73867
PM7_Dipole_Debye	3.6326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	423.05
PM7_COSMO_Volue_cubic_ang	588.54
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.4465
PM7_Electronigativity_ev	4.4465
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.445437507730365
OPENEYE_Name	(2~{S})-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methyl-amino]propyl]-2-(4-hydroxy-2,3,5-trimethyl-phenyl)thiazolidin-4-one
SMILES	c1cc(cc2c1OCO2)OCCN(C)CCCN3C(=O)CSC3c4cc(c(c(c4C)C)O)C
Canonical_SMILES	CN(CCOc1ccc2c(c1)OCO2)CCCN1C(=O)CS[C@H]1c1cc(C)c(c(c1C)C)O
InChI	1/C25H32N2O5S/c1-16-12-20(17(2)18(3)24(16)29)25-27(23(28)14-33-25)9-5-8-26(4)10-11-30-19-6-7-21-22(13-19)32-15-31-21/h6-7,12-13,25,29H,5,8-11,14-15H2,1-4H3
InChI_3D	1S/C25H32N2O5S/c1-16-12-20(17(2)18(3)24(16)29)25-27(23(28)14-33-25)9-5-8-26(4)10-11-30-19-6-7-21-22(13-19)32-15-31-21/h6-7,12-13,25,29H,5,8-11,14-15H2,1-4H3/t25-/m0/s1
AuxInfo	1/0/N:17,18,19,20,21,2,1,23,22,24,25,3,4,14,15,6,7,8,11,5,9,10,13,12,16,27,26,28,31,32,29,30,33/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s5;d7;s1;s4d9;s2d4;d6s8;;s13;;s5;s6;s7;s8;;;s21;s21;;s24;s13s16s22;s20s23s24;d13;s9s15;s10s15;s12;s11s25;s14s16;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;/rC:8.514,-4.4474,0;7.9202,-3.6357,0;3.1897,2.4627,0;6.5129,-4.6525,0;2.1896,2.4666,0;3.6931,3.3327,0;1.688,3.3317,0;2.1914,4.2017,0;8.0972,-5.3626,0;7.0954,-5.4653,0;6.9196,-3.7383,0;3.1966,4.2066,0;;-.3065,.9519,0;7.7543,-6.9557,0;1.3131,.9519,0;4.6931,3.3287,0;.688,3.3312,0;1.6898,5.0667,0;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;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;8.5043,-6.2837,0;6.8834,-6.4499,0;3.6975,5.0721,0;6.3328,-2.9286,0;.5007,1.5426,0;9.0114,-4.3964,0;8.1234,-3.1788,0;3.4386,2.029,0;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;4.6911,2.8287,0;4.6951,3.8287,0;5.1931,3.3267,0;.6877,3.8312,0;.6882,2.8312,0;.188,3.331,0;2.1223,5.3176,0;1.2572,4.8159,0;1.4389,5.4993,0;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;4.1975,5.0716,0;
Duplicates	CHEMBL104257_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104257_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104257_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104257_s0_p0.sdf