CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107854_s0_p7 (8405)

Formula C₃₂H₄₇N₂O₅S

MW 571.79

InChIKey IJZQNIBRFABISG-DNHKTXKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 90

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 6.6

logP 4.9902

PSA 97.97

MR 168.759

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.46261

PM7_Total_Energy_ev -6584.23517

PM7_Electronic_Energy_ev -75639.05023

PM7_Dipole_Debye 12.17607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.745

PM7_LUMO_Energy_ev -3.698

PM7_COSMO_Area_square_ang 524.25

PM7_COSMO_Volue_cubic_ang 756.03

PM7_Electron_Affinity_ev 3.698

PM7_Ionization_Energy_ev 10.745

PM7_Energy_Gap_ev 7.047

PM7_Global_Hardness_ev 3.5235

PM7_Global_Softness_ev 0.2838087129274869

PM7_Chemical_Potential_ev -7.2215

PM7_Electronigativity_ev 7.2215

PM7_Back_Donation_Energy_ev -0.880875

PM7_Electrophilicity_ev 7.40032102313041

OPENEYE_Name (~{R})-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]-isopropyl-ammonium

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

InChI 1/C32H46N2O5S/c1-21(2)33(14-15-37-23-10-11-26-27(18-23)39-20-38-26)12-9-13-34-28(35)19-40-30(34)22-16-24(31(3,4)5)29(36)25(17-22)32(6,7)8/h10-11,16-18,21,30,36H,9,12-15,19-20H2,1-8H3/p+1/fC32H47N2O5S/h33H/q+1

InChI_3D 1S/C32H46N2O5S/c1-21(2)33(14-15-37-23-10-11-26-27(18-23)39-20-38-26)12-9-13-34-28(35)19-40-30(34)22-16-24(31(3,4)5)29(36)25(17-22)32(6,7)8/h10-11,16-18,21,30,36H,9,12-15,19-20H2,1-8H3/p+1/t30-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,25,2,1,27,26,28,29,3,4,5,14,15,30,6,11,7,8,9,10,13,12,16,31,32,34,33,35,38,39,36,37,40/E:(1,2)(3,4,5,6,7,8)(16,17)(24,25)(31,32)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;;;;s25;s25;;s28;s17s18;s7s19s20s21;s8s22s23s24;s13s16s26;s27s28s30;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s38;s34;/rC:1.1352,-8.255,0;1.5413,-7.3349,0;2.814,1.8135,0;1.3123,2.6825,0;-.043,-6.6245,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;.1342,-8.3517,0;-.4557,-7.5354,0;.9521,-6.5197,0;2.8209,3.5575,0;;-.3065,.9519,0;-1.4169,-8.8513,0;1.3131,.9519,0;-1.5744,-1.5582,0;-1.7972,-2.9547,0;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;1.2187,-2.0038,0;2.0284,-1.417,0;.409,-2.5907,0;.1862,-3.9872,0;.7731,-4.7969,0;-.9875,-2.3678,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;-.4007,-3.1775,0;-.5889,-.8082,0;-.4599,-9.1648,0;-1.4143,-7.8441,0;3.3218,4.423,0;1.3599,-5.6066,0;.5007,1.5426,0;1.4281,-8.6602,0;2.0385,-7.2824,0;3.0629,1.3799,0;.8123,2.6823,0;-.3357,-6.2191,0;-.7634,.7488,0;-.5571,1.3846,0;-1.522,-9.3401,0;-1.914,-8.7978,0;1.7695,.7478,0;-1.1695,-1.2647,0;-1.9792,-1.8516,0;-1.8678,-1.1533,0;-1.5038,-3.3595,0;-2.0906,-2.5499,0;-2.2021,-3.2481,0;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;1.5121,-2.4087,0;.9253,-1.599,0;2.3218,-1.8218,0;2.4332,-1.1235,0;.7025,-2.9955,0;.1156,-2.1858,0;-.2186,-4.2807,0;.591,-3.6938,0;1.1779,-4.5035,0;.3682,-5.0903,0;-.5827,-2.0744,0;3.8218,4.4225,0;-.8055,-3.471,0;

Duplicates CHEMBL107854_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107854_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107854_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107854_s0_p7.sdf

Formula	C₃₂H₄₇N₂O₅S
MW	571.79
InChIKey	IJZQNIBRFABISG-DNHKTXKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	90
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	6.6
logP	4.9902
PSA	97.97
MR	168.759
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.46261
PM7_Total_Energy_ev	-6584.23517
PM7_Electronic_Energy_ev	-75639.05023
PM7_Dipole_Debye	12.17607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.745
PM7_LUMO_Energy_ev	-3.698
PM7_COSMO_Area_square_ang	524.25
PM7_COSMO_Volue_cubic_ang	756.03
PM7_Electron_Affinity_ev	3.698
PM7_Ionization_Energy_ev	10.745
PM7_Energy_Gap_ev	7.047
PM7_Global_Hardness_ev	3.5235
PM7_Global_Softness_ev	0.2838087129274869
PM7_Chemical_Potential_ev	-7.2215
PM7_Electronigativity_ev	7.2215
PM7_Back_Donation_Energy_ev	-0.880875
PM7_Electrophilicity_ev	7.40032102313041
OPENEYE_Name	(~{R})-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]-isopropyl-ammonium
SMILES	c1cc(cc2c1OCO2)OCC[NH+](CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)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)C
InChI	1/C32H46N2O5S/c1-21(2)33(14-15-37-23-10-11-26-27(18-23)39-20-38-26)12-9-13-34-28(35)19-40-30(34)22-16-24(31(3,4)5)29(36)25(17-22)32(6,7)8/h10-11,16-18,21,30,36H,9,12-15,19-20H2,1-8H3/p+1/fC32H47N2O5S/h33H/q+1
InChI_3D	1S/C32H46N2O5S/c1-21(2)33(14-15-37-23-10-11-26-27(18-23)39-20-38-26)12-9-13-34-28(35)19-40-30(34)22-16-24(31(3,4)5)29(36)25(17-22)32(6,7)8/h10-11,16-18,21,30,36H,9,12-15,19-20H2,1-8H3/p+1/t30-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,25,2,1,27,26,28,29,3,4,5,14,15,30,6,11,7,8,9,10,13,12,16,31,32,34,33,35,38,39,36,37,40/E:(1,2)(3,4,5,6,7,8)(16,17)(24,25)(31,32)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;;;;s25;s25;;s28;s17s18;s7s19s20s21;s8s22s23s24;s13s16s26;s27s28s30;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s38;s34;/rC:1.1352,-8.255,0;1.5413,-7.3349,0;2.814,1.8135,0;1.3123,2.6825,0;-.043,-6.6245,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;.1342,-8.3517,0;-.4557,-7.5354,0;.9521,-6.5197,0;2.8209,3.5575,0;;-.3065,.9519,0;-1.4169,-8.8513,0;1.3131,.9519,0;-1.5744,-1.5582,0;-1.7972,-2.9547,0;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;1.2187,-2.0038,0;2.0284,-1.417,0;.409,-2.5907,0;.1862,-3.9872,0;.7731,-4.7969,0;-.9875,-2.3678,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;-.4007,-3.1775,0;-.5889,-.8082,0;-.4599,-9.1648,0;-1.4143,-7.8441,0;3.3218,4.423,0;1.3599,-5.6066,0;.5007,1.5426,0;1.4281,-8.6602,0;2.0385,-7.2824,0;3.0629,1.3799,0;.8123,2.6823,0;-.3357,-6.2191,0;-.7634,.7488,0;-.5571,1.3846,0;-1.522,-9.3401,0;-1.914,-8.7978,0;1.7695,.7478,0;-1.1695,-1.2647,0;-1.9792,-1.8516,0;-1.8678,-1.1533,0;-1.5038,-3.3595,0;-2.0906,-2.5499,0;-2.2021,-3.2481,0;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;1.5121,-2.4087,0;.9253,-1.599,0;2.3218,-1.8218,0;2.4332,-1.1235,0;.7025,-2.9955,0;.1156,-2.1858,0;-.2186,-4.2807,0;.591,-3.6938,0;1.1779,-4.5035,0;.3682,-5.0903,0;-.5827,-2.0744,0;3.8218,4.4225,0;-.8055,-3.471,0;
Duplicates	CHEMBL107854_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107854_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107854_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107854_s0_p7.sdf