CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104257_s0_p7 (4414)

Formula C₂₅H₃₃N₂O₅S

MW 473.61

InChIKey VBGBXTLGNDFJCA-WEHZDBHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

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 0

XLogP3 0

XLogP 3.42

logP 2.5418

PSA 97.97

MR 135.503

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.30415

PM7_Total_Energy_ev -5534.9113

PM7_Electronic_Energy_ev -54695.03462

PM7_Dipole_Debye 15.89303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.861

PM7_LUMO_Energy_ev -3.84

PM7_COSMO_Area_square_ang 431.07

PM7_COSMO_Volue_cubic_ang 591.01

PM7_Electron_Affinity_ev 3.84

PM7_Ionization_Energy_ev 10.861

PM7_Energy_Gap_ev 7.021

PM7_Global_Hardness_ev 3.5105

PM7_Global_Softness_ev 0.2848597065945022

PM7_Chemical_Potential_ev -7.3505

PM7_Electronigativity_ev 7.3505

PM7_Back_Donation_Energy_ev -0.877625

PM7_Electrophilicity_ev 7.695463644779946

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

SMILES c1cc(cc2c1OCO2)OCC[NH+](C)CCCN3C(=O)CSC3c4cc(c(c(c4C)C)O)C

Canonical_SMILES C[N@H+](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/p+1/fC25H33N2O5S/h26H/q+1

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/p+1/t25-/m0/s1

AuxInfo 1/1/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/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-5.4781,-4.7134,0;-4.558,-5.1195,0;3.1897,2.4627,0;-3.8477,-3.5352,0;2.1896,2.4666,0;3.6931,3.3327,0;1.688,3.3317,0;2.1914,4.2017,0;-5.5748,-3.7124,0;-4.7586,-3.1225,0;-3.7428,-4.5303,0;3.1966,4.2066,0;;-.3065,.9519,0;-6.0744,-2.1613,0;1.3131,.9519,0;4.6931,3.3287,0;.688,3.3312,0;1.6898,5.0667,0;.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;1.0014,0,0;-.4007,-3.1775,0;-.5889,-.8082,0;-6.3879,-3.1183,0;-5.0673,-2.1639,0;3.6975,5.0721,0;-2.8297,-4.9381,0;.5007,1.5426,0;-5.8833,-5.0063,0;-4.5056,-5.6167,0;3.4386,2.029,0;-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;4.6911,2.8287,0;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;.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;4.1975,5.0716,0;-.6941,-2.7727,0;

Duplicates CHEMBL104257_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104257_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104257_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104257_s0_p7.sdf

Formula	C₂₅H₃₃N₂O₅S
MW	473.61
InChIKey	VBGBXTLGNDFJCA-WEHZDBHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
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	0
XLogP3	0
XLogP	3.42
logP	2.5418
PSA	97.97
MR	135.503
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.30415
PM7_Total_Energy_ev	-5534.9113
PM7_Electronic_Energy_ev	-54695.03462
PM7_Dipole_Debye	15.89303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.861
PM7_LUMO_Energy_ev	-3.84
PM7_COSMO_Area_square_ang	431.07
PM7_COSMO_Volue_cubic_ang	591.01
PM7_Electron_Affinity_ev	3.84
PM7_Ionization_Energy_ev	10.861
PM7_Energy_Gap_ev	7.021
PM7_Global_Hardness_ev	3.5105
PM7_Global_Softness_ev	0.2848597065945022
PM7_Chemical_Potential_ev	-7.3505
PM7_Electronigativity_ev	7.3505
PM7_Back_Donation_Energy_ev	-0.877625
PM7_Electrophilicity_ev	7.695463644779946
OPENEYE_Name	(~{S})-2-(1,3-benzodioxol-5-yloxy)ethyl-[3-[(2~{S})-2-(4-hydroxy-2,3,5-trimethyl-phenyl)-4-oxo-thiazolidin-3-yl]propyl]-methyl-ammonium
SMILES	c1cc(cc2c1OCO2)OCC[NH+](C)CCCN3C(=O)CSC3c4cc(c(c(c4C)C)O)C
Canonical_SMILES	C[N@H+](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/p+1/fC25H33N2O5S/h26H/q+1
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/p+1/t25-/m0/s1
AuxInfo	1/1/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/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-5.4781,-4.7134,0;-4.558,-5.1195,0;3.1897,2.4627,0;-3.8477,-3.5352,0;2.1896,2.4666,0;3.6931,3.3327,0;1.688,3.3317,0;2.1914,4.2017,0;-5.5748,-3.7124,0;-4.7586,-3.1225,0;-3.7428,-4.5303,0;3.1966,4.2066,0;;-.3065,.9519,0;-6.0744,-2.1613,0;1.3131,.9519,0;4.6931,3.3287,0;.688,3.3312,0;1.6898,5.0667,0;.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;1.0014,0,0;-.4007,-3.1775,0;-.5889,-.8082,0;-6.3879,-3.1183,0;-5.0673,-2.1639,0;3.6975,5.0721,0;-2.8297,-4.9381,0;.5007,1.5426,0;-5.8833,-5.0063,0;-4.5056,-5.6167,0;3.4386,2.029,0;-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;4.6911,2.8287,0;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;.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;4.1975,5.0716,0;-.6941,-2.7727,0;
Duplicates	CHEMBL104257_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104257_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104257_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104257_s0_p7.sdf