CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106536_s0_p7 (6903)

Formula C₂₈H₃₉N₂O₅S

MW 515.69

InChIKey RDNYXEDBZMOHTQ-NXIJWAFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 12

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 1

XLogP3 0

XLogP 4.69

logP 3.8634

PSA 97.97

MR 149.765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.21306

PM7_Total_Energy_ev -5984.41868

PM7_Electronic_Energy_ev -63290.19774

PM7_Dipole_Debye 12.83851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.862

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 469.19

PM7_COSMO_Volue_cubic_ang 657.91

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 10.862

PM7_Energy_Gap_ev 6.872

PM7_Global_Hardness_ev 3.436

PM7_Global_Softness_ev 0.2910360884749709

PM7_Chemical_Potential_ev -7.426

PM7_Electronigativity_ev 7.426

PM7_Back_Donation_Energy_ev -0.859

PM7_Electrophilicity_ev 8.024661816065192

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

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

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

InChI 1/C28H38N2O5S/c1-18(2)22-13-20(14-23(19(3)4)27(22)32)28-30(26(31)16-36-28)10-6-9-29(5)11-12-33-21-7-8-24-25(15-21)35-17-34-24/h7-8,13-15,18-19,28,32H,6,9-12,16-17H2,1-5H3/p+1/fC28H39N2O5S/h29H/q+1

InChI_3D 1S/C28H38N2O5S/c1-18(2)22-13-20(14-23(19(3)4)27(22)32)28-30(26(31)16-36-28)10-6-9-29(5)11-12-33-21-7-8-24-25(15-21)35-17-34-24/h7-8,13-15,18-19,28,32H,6,9-12,16-17H2,1-5H3/p+1/t28-/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,2,1,24,23,25,26,3,4,5,14,15,27,28,6,11,7,8,9,10,13,12,16,30,29,31,34,35,32,33,36/E:(1,2,3,4)(13,14)(18,19)(22,23)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;s22;s22;;s25;s7s17s18;s8s19s20;s13s16s23;s21s24s25;d13;s9s15;s10s15;s12;s11s26;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;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s34;s30;/rC:-5.4781,-4.7134,0;-4.558,-5.1195,0;2.814,1.8135,0;1.3123,2.6825,0;-3.8477,-3.5352,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;-5.5748,-3.7124,0;-4.7586,-3.1225,0;-3.7428,-4.5303,0;2.8209,3.5575,0;;-.3065,.9519,0;-6.0744,-2.1613,0;1.3131,.9519,0;5.0635,1.6766,0;5.0714,3.6766,0;1.8029,5.5681,0;.0728,4.5647,0;.1862,-3.9872,0;1.2187,-2.0038,0;2.0284,-1.417,0;.409,-2.5907,0;-1.2103,-3.7644,0;-2.02,-4.3513,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;-.4007,-3.1775,0;-.5889,-.8082,0;-6.3879,-3.1183,0;-5.0673,-2.1639,0;3.3218,4.423,0;-2.8297,-4.9381,0;.5007,1.5426,0;-5.8833,-5.0063,0;-4.5056,-5.6167,0;3.0629,1.3799,0;.8123,2.6823,0;-3.4422,-3.2425,0;-.7634,.7488,0;-.5571,1.3846,0;-6.5632,-2.0561,0;-6.0209,-1.6642,0;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;2.0537,5.1355,0;1.5521,6.0006,0;2.2354,5.8189,0;-.178,4.9972,0;.3236,4.1322,0;-.3597,4.3139,0;.591,-3.6938,0;-.2186,-4.2807,0;.4796,-4.3921,0;1.5121,-2.4087,0;.9253,-1.599,0;2.4332,-1.1235,0;2.3218,-1.8218,0;.7025,-2.9955,0;.1156,-2.1858,0;-1.5038,-3.3595,0;-.9169,-4.1692,0;-1.7266,-4.7561,0;-2.3135,-3.9464,0;5.5675,2.6746,0;.687,5.4989,0;3.8218,4.4225,0;-.6941,-2.7727,0;

Duplicates CHEMBL106536_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106536_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106536_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106536_s0_p7.sdf

Formula	C₂₈H₃₉N₂O₅S
MW	515.69
InChIKey	RDNYXEDBZMOHTQ-NXIJWAFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	12
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	1
XLogP3	0
XLogP	4.69
logP	3.8634
PSA	97.97
MR	149.765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.21306
PM7_Total_Energy_ev	-5984.41868
PM7_Electronic_Energy_ev	-63290.19774
PM7_Dipole_Debye	12.83851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.862
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	469.19
PM7_COSMO_Volue_cubic_ang	657.91
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	10.862
PM7_Energy_Gap_ev	6.872
PM7_Global_Hardness_ev	3.436
PM7_Global_Softness_ev	0.2910360884749709
PM7_Chemical_Potential_ev	-7.426
PM7_Electronigativity_ev	7.426
PM7_Back_Donation_Energy_ev	-0.859
PM7_Electrophilicity_ev	8.024661816065192
OPENEYE_Name	(~{S})-2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[(2~{R})-2-(4-hydroxy-3,5-diisopropyl-phenyl)-4-oxo-thiazolidin-3-yl]propyl]-methyl-ammonium
SMILES	c1cc(cc2c1OCO2)OCC[NH+](C)CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)C)O)C(C)C
Canonical_SMILES	C[N@H+](CCOc1ccc2c(c1)OCO2)CCCN1C(=O)CS[C@@H]1c1cc(C(C)C)c(c(c1)C(C)C)O
InChI	1/C28H38N2O5S/c1-18(2)22-13-20(14-23(19(3)4)27(22)32)28-30(26(31)16-36-28)10-6-9-29(5)11-12-33-21-7-8-24-25(15-21)35-17-34-24/h7-8,13-15,18-19,28,32H,6,9-12,16-17H2,1-5H3/p+1/fC28H39N2O5S/h29H/q+1
InChI_3D	1S/C28H38N2O5S/c1-18(2)22-13-20(14-23(19(3)4)27(22)32)28-30(26(31)16-36-28)10-6-9-29(5)11-12-33-21-7-8-24-25(15-21)35-17-34-24/h7-8,13-15,18-19,28,32H,6,9-12,16-17H2,1-5H3/p+1/t28-/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,2,1,24,23,25,26,3,4,5,14,15,27,28,6,11,7,8,9,10,13,12,16,30,29,31,34,35,32,33,36/E:(1,2,3,4)(13,14)(18,19)(22,23)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;s22;s22;;s25;s7s17s18;s8s19s20;s13s16s23;s21s24s25;d13;s9s15;s10s15;s12;s11s26;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;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s34;s30;/rC:-5.4781,-4.7134,0;-4.558,-5.1195,0;2.814,1.8135,0;1.3123,2.6825,0;-3.8477,-3.5352,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;-5.5748,-3.7124,0;-4.7586,-3.1225,0;-3.7428,-4.5303,0;2.8209,3.5575,0;;-.3065,.9519,0;-6.0744,-2.1613,0;1.3131,.9519,0;5.0635,1.6766,0;5.0714,3.6766,0;1.8029,5.5681,0;.0728,4.5647,0;.1862,-3.9872,0;1.2187,-2.0038,0;2.0284,-1.417,0;.409,-2.5907,0;-1.2103,-3.7644,0;-2.02,-4.3513,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;-.4007,-3.1775,0;-.5889,-.8082,0;-6.3879,-3.1183,0;-5.0673,-2.1639,0;3.3218,4.423,0;-2.8297,-4.9381,0;.5007,1.5426,0;-5.8833,-5.0063,0;-4.5056,-5.6167,0;3.0629,1.3799,0;.8123,2.6823,0;-3.4422,-3.2425,0;-.7634,.7488,0;-.5571,1.3846,0;-6.5632,-2.0561,0;-6.0209,-1.6642,0;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;2.0537,5.1355,0;1.5521,6.0006,0;2.2354,5.8189,0;-.178,4.9972,0;.3236,4.1322,0;-.3597,4.3139,0;.591,-3.6938,0;-.2186,-4.2807,0;.4796,-4.3921,0;1.5121,-2.4087,0;.9253,-1.599,0;2.4332,-1.1235,0;2.3218,-1.8218,0;.7025,-2.9955,0;.1156,-2.1858,0;-1.5038,-3.3595,0;-.9169,-4.1692,0;-1.7266,-4.7561,0;-2.3135,-3.9464,0;5.5675,2.6746,0;.687,5.4989,0;3.8218,4.4225,0;-.6941,-2.7727,0;
Duplicates	CHEMBL106536_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106536_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106536_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106536_s0_p7.sdf