CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105937_s0_p7 (6200)

Formula C₃₁H₄₅N₂O₅S

MW 557.77

InChIKey FRGKOLSKMIBPHY-OKFVVXDFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.07

logP 4.6017

PSA 97.97

MR 163.952

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.67816

PM7_Total_Energy_ev -6434.27449

PM7_Electronic_Energy_ev -74534.24562

PM7_Dipole_Debye 15.75934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.976

PM7_LUMO_Energy_ev -3.592

PM7_COSMO_Area_square_ang 487.64

PM7_COSMO_Volue_cubic_ang 721.12

PM7_Electron_Affinity_ev 3.592

PM7_Ionization_Energy_ev 10.976

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -7.284

PM7_Electronigativity_ev 7.284

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 7.185354279523294

OPENEYE_Name (~{S})-2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[(2~{S})-2-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)-4-oxo-thiazolidin-3-yl]propyl]-ethyl-ammonium

SMILES c1cc(cc2c1OCO2)OCC[NH+](CC)CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C

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

InChI 1/C31H44N2O5S/c1-8-32(14-15-36-22-10-11-25-26(18-22)38-20-37-25)12-9-13-33-27(34)19-39-29(33)21-16-23(30(2,3)4)28(35)24(17-21)31(5,6)7/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3/p+1/fC31H45N2O5S/h32H/q+1

InChI_3D 1S/C31H44N2O5S/c1-8-32(14-15-36-22-10-11-25-26(18-22)38-20-37-25)12-9-13-33-27(34)19-39-29(33)21-16-23(30(2,3)4)28(35)24(17-21)31(5,6)7/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3/p+1/t29-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,22,23,26,24,2,1,27,25,28,29,3,4,5,14,15,6,11,7,8,9,10,13,12,16,30,31,33,32,34,37,38,35,36,39/E:(2,3,4,5,6,7)(16,17)(23,24)(30,31)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;;;s24;s17;s24;;s28;s7s18s19s20;s8s21s22s23;s13s16s25;s26s27s28;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;s33;/rC:7.6962,-6.2784,0;6.6955,-6.378,0;2.814,1.8135,0;1.3123,2.6825,0;6.5134,-4.6513,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;8.0997,-5.3572,0;7.5075,-4.5426,0;6.1041,-5.5644,0;2.8209,3.5575,0;;-.3065,.9519,0;9.0571,-4.0386,0;1.3131,.9519,0;4.9682,-2.065,0;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;2.1751,-1.6194,0;1.5883,-.8097,0;4.1585,-2.6519,0;2.762,-2.4291,0;3.9357,-4.0484,0;4.5226,-4.8581,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;9.0573,-5.0456,0;8.0992,-3.7276,0;3.3218,4.423,0;5.1094,-5.6678,0;.5007,1.5426,0;7.9902,-6.6829,0;6.4909,-6.8342,0;3.0629,1.3799,0;.8123,2.6823,0;6.2192,-4.247,0;-.7634,.7488,0;-.5571,1.3846,0;9.5544,-4.0908,0;9.161,-3.5495,0;1.7695,.7478,0;5.2616,-2.4699,0;4.6748,-1.6602,0;5.3731,-1.7716,0;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;1.7703,-1.9128,0;2.58,-1.3259,0;1.9931,-.5163,0;1.1834,-1.1031,0;3.8651,-2.2471,0;4.452,-3.0567,0;2.3571,-2.7225,0;3.1668,-2.1356,0;4.3405,-3.755,0;3.5309,-4.3419,0;4.1177,-5.1516,0;4.9274,-4.5647,0;3.8218,4.4225,0;2.944,-3.5322,0;

Duplicates CHEMBL105937_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105937_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105937_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105937_s0_p7.sdf

Formula	C₃₁H₄₅N₂O₅S
MW	557.77
InChIKey	FRGKOLSKMIBPHY-OKFVVXDFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.07
logP	4.6017
PSA	97.97
MR	163.952
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.67816
PM7_Total_Energy_ev	-6434.27449
PM7_Electronic_Energy_ev	-74534.24562
PM7_Dipole_Debye	15.75934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.976
PM7_LUMO_Energy_ev	-3.592
PM7_COSMO_Area_square_ang	487.64
PM7_COSMO_Volue_cubic_ang	721.12
PM7_Electron_Affinity_ev	3.592
PM7_Ionization_Energy_ev	10.976
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-7.284
PM7_Electronigativity_ev	7.284
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	7.185354279523294
OPENEYE_Name	(~{S})-2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[(2~{S})-2-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)-4-oxo-thiazolidin-3-yl]propyl]-ethyl-ammonium
SMILES	c1cc(cc2c1OCO2)OCC[NH+](CC)CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CC[N@H+](CCOc1ccc2c(c1)OCO2)CCCN1C(=O)CS[C@H]1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI	1/C31H44N2O5S/c1-8-32(14-15-36-22-10-11-25-26(18-22)38-20-37-25)12-9-13-33-27(34)19-39-29(33)21-16-23(30(2,3)4)28(35)24(17-21)31(5,6)7/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3/p+1/fC31H45N2O5S/h32H/q+1
InChI_3D	1S/C31H44N2O5S/c1-8-32(14-15-36-22-10-11-25-26(18-22)38-20-37-25)12-9-13-33-27(34)19-39-29(33)21-16-23(30(2,3)4)28(35)24(17-21)31(5,6)7/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3/p+1/t29-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,22,23,26,24,2,1,27,25,28,29,3,4,5,14,15,6,11,7,8,9,10,13,12,16,30,31,33,32,34,37,38,35,36,39/E:(2,3,4,5,6,7)(16,17)(23,24)(30,31)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;;;s24;s17;s24;;s28;s7s18s19s20;s8s21s22s23;s13s16s25;s26s27s28;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;s33;/rC:7.6962,-6.2784,0;6.6955,-6.378,0;2.814,1.8135,0;1.3123,2.6825,0;6.5134,-4.6513,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;8.0997,-5.3572,0;7.5075,-4.5426,0;6.1041,-5.5644,0;2.8209,3.5575,0;;-.3065,.9519,0;9.0571,-4.0386,0;1.3131,.9519,0;4.9682,-2.065,0;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;2.1751,-1.6194,0;1.5883,-.8097,0;4.1585,-2.6519,0;2.762,-2.4291,0;3.9357,-4.0484,0;4.5226,-4.8581,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;9.0573,-5.0456,0;8.0992,-3.7276,0;3.3218,4.423,0;5.1094,-5.6678,0;.5007,1.5426,0;7.9902,-6.6829,0;6.4909,-6.8342,0;3.0629,1.3799,0;.8123,2.6823,0;6.2192,-4.247,0;-.7634,.7488,0;-.5571,1.3846,0;9.5544,-4.0908,0;9.161,-3.5495,0;1.7695,.7478,0;5.2616,-2.4699,0;4.6748,-1.6602,0;5.3731,-1.7716,0;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;1.7703,-1.9128,0;2.58,-1.3259,0;1.9931,-.5163,0;1.1834,-1.1031,0;3.8651,-2.2471,0;4.452,-3.0567,0;2.3571,-2.7225,0;3.1668,-2.1356,0;4.3405,-3.755,0;3.5309,-4.3419,0;4.1177,-5.1516,0;4.9274,-4.5647,0;3.8218,4.4225,0;2.944,-3.5322,0;
Duplicates	CHEMBL105937_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105937_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105937_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105937_s0_p7.sdf