CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104689_s0_p7 (4876)

Formula C₃₁H₄₅N₂O₅S

MW 557.77

InChIKey MOIQVOKPJIZNBO-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 4

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 6.16

logP 4.6017

PSA 97.97

MR 163.952

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.83654

PM7_Total_Energy_ev -6434.47117

PM7_Electronic_Energy_ev -70971.05822

PM7_Dipole_Debye 17.83193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.776

PM7_LUMO_Energy_ev -3.43

PM7_COSMO_Area_square_ang 532.48

PM7_COSMO_Volue_cubic_ang 714.25

PM7_Electron_Affinity_ev 3.43

PM7_Ionization_Energy_ev 10.776

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -7.103

PM7_Electronigativity_ev 7.103

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 6.868038252109992

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

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

Canonical_SMILES C[N@H+](CCCOc1ccc2c(c1)OCO2)CCCN1C(=O)CS[C@@H]1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

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

InChI_3D 1S/C31H44N2O5S/c1-30(2,3)23-16-21(17-24(28(23)35)31(4,5)6)29-33(27(34)19-39-29)14-8-12-32(7)13-9-15-36-22-10-11-25-26(18-22)38-20-37-25/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3/p+1/t29-/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,25,2,1,27,28,26,29,3,4,5,14,15,6,11,7,8,9,10,13,12,16,30,31,33,32,34,37,38,35,36,39/E:(1,2,3,4,5,6)(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;s24;s25;s25;s7s17s18s19;s8s20s21s22;s13s16s26;s23s27s28;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:-6.2878,-5.3003,0;-5.3677,-5.7063,0;2.814,1.8135,0;1.3123,2.6825,0;-4.6574,-4.122,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;-6.3845,-4.2993,0;-5.5683,-3.7094,0;-4.5525,-5.1172,0;2.8209,3.5575,0;;-.3065,.9519,0;-6.8841,-2.7482,0;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;.1862,-3.9872,0;1.2187,-2.0038,0;-2.02,-4.3513,0;2.0284,-1.417,0;.409,-2.5907,0;-1.2103,-3.7644,0;-2.8297,-4.9381,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;-.4007,-3.1775,0;-.5889,-.8082,0;-7.1976,-3.7051,0;-5.877,-2.7507,0;3.3218,4.423,0;-3.6394,-5.525,0;.5007,1.5426,0;-6.693,-5.5931,0;-5.3153,-6.2036,0;3.0629,1.3799,0;.8123,2.6823,0;-4.2519,-3.8294,0;-.7634,.7488,0;-.5571,1.3846,0;-7.3729,-2.643,0;-6.8306,-2.251,0;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;.591,-3.6938,0;-.2186,-4.2807,0;.4796,-4.3921,0;1.5121,-2.4087,0;.9253,-1.599,0;-1.7266,-4.7561,0;-2.3135,-3.9464,0;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;-2.5363,-5.343,0;-3.1232,-4.5333,0;3.8218,4.4225,0;-.6941,-2.7727,0;

Duplicates CHEMBL104689_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104689_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104689_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104689_s0_p7.sdf

Formula	C₃₁H₄₅N₂O₅S
MW	557.77
InChIKey	MOIQVOKPJIZNBO-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	4
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	6.16
logP	4.6017
PSA	97.97
MR	163.952
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.83654
PM7_Total_Energy_ev	-6434.47117
PM7_Electronic_Energy_ev	-70971.05822
PM7_Dipole_Debye	17.83193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.776
PM7_LUMO_Energy_ev	-3.43
PM7_COSMO_Area_square_ang	532.48
PM7_COSMO_Volue_cubic_ang	714.25
PM7_Electron_Affinity_ev	3.43
PM7_Ionization_Energy_ev	10.776
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-7.103
PM7_Electronigativity_ev	7.103
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	6.868038252109992
OPENEYE_Name	(~{S})-3-(1,3-benzodioxol-5-yloxy)propyl-[3-[(2~{R})-2-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)-4-oxo-thiazolidin-3-yl]propyl]-methyl-ammonium
SMILES	c1cc(cc2c1OCO2)OCCC[NH+](C)CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	C[N@H+](CCCOc1ccc2c(c1)OCO2)CCCN1C(=O)CS[C@@H]1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI	1/C31H44N2O5S/c1-30(2,3)23-16-21(17-24(28(23)35)31(4,5)6)29-33(27(34)19-39-29)14-8-12-32(7)13-9-15-36-22-10-11-25-26(18-22)38-20-37-25/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3/p+1/fC31H45N2O5S/h32H/q+1
InChI_3D	1S/C31H44N2O5S/c1-30(2,3)23-16-21(17-24(28(23)35)31(4,5)6)29-33(27(34)19-39-29)14-8-12-32(7)13-9-15-36-22-10-11-25-26(18-22)38-20-37-25/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3/p+1/t29-/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,25,2,1,27,28,26,29,3,4,5,14,15,6,11,7,8,9,10,13,12,16,30,31,33,32,34,37,38,35,36,39/E:(1,2,3,4,5,6)(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;s24;s25;s25;s7s17s18s19;s8s20s21s22;s13s16s26;s23s27s28;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:-6.2878,-5.3003,0;-5.3677,-5.7063,0;2.814,1.8135,0;1.3123,2.6825,0;-4.6574,-4.122,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;-6.3845,-4.2993,0;-5.5683,-3.7094,0;-4.5525,-5.1172,0;2.8209,3.5575,0;;-.3065,.9519,0;-6.8841,-2.7482,0;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;.1862,-3.9872,0;1.2187,-2.0038,0;-2.02,-4.3513,0;2.0284,-1.417,0;.409,-2.5907,0;-1.2103,-3.7644,0;-2.8297,-4.9381,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;-.4007,-3.1775,0;-.5889,-.8082,0;-7.1976,-3.7051,0;-5.877,-2.7507,0;3.3218,4.423,0;-3.6394,-5.525,0;.5007,1.5426,0;-6.693,-5.5931,0;-5.3153,-6.2036,0;3.0629,1.3799,0;.8123,2.6823,0;-4.2519,-3.8294,0;-.7634,.7488,0;-.5571,1.3846,0;-7.3729,-2.643,0;-6.8306,-2.251,0;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;.591,-3.6938,0;-.2186,-4.2807,0;.4796,-4.3921,0;1.5121,-2.4087,0;.9253,-1.599,0;-1.7266,-4.7561,0;-2.3135,-3.9464,0;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;-2.5363,-5.343,0;-3.1232,-4.5333,0;3.8218,4.4225,0;-.6941,-2.7727,0;
Duplicates	CHEMBL104689_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104689_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104689_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104689_s0_p7.sdf