CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107623_s0_p7 (8143)

Formula C₃₁H₄₅N₂O₅S

MW 557.77

InChIKey DNGKALAOBQCDPL-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 -32.87777

PM7_Total_Energy_ev -6433.9936

PM7_Electronic_Energy_ev -71571.69115

PM7_Dipole_Debye 20.85748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.748

PM7_LUMO_Energy_ev -4.006

PM7_COSMO_Area_square_ang 520.42

PM7_COSMO_Volue_cubic_ang 719.41

PM7_Electron_Affinity_ev 4.006

PM7_Ionization_Energy_ev 10.748

PM7_Energy_Gap_ev 6.742

PM7_Global_Hardness_ev 3.371

PM7_Global_Softness_ev 0.29664787896766537

PM7_Chemical_Potential_ev -7.377

PM7_Electronigativity_ev 7.377

PM7_Back_Donation_Energy_ev -0.84275

PM7_Electrophilicity_ev 8.071807920498369

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

SMILES c1cc(cc2c1OCO2)OCC[NH+](C)CCCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES C[N@H+](CCOc1ccc2c(c1)OCO2)CCCCN1C(=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)13-9-8-12-32(7)14-15-36-22-10-11-25-26(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)13-9-8-12-32(7)14-15-36-22-10-11-25-26(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:17,18,19,20,21,22,23,25,24,2,1,27,26,28,29,3,4,5,14,15,6,11,7,8,9,10,13,12,16,30,31,33,32,34,37,38,35,36,39/E:(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;;s28;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:-3.2936,-7.7273,0;-3.3932,-6.7266,0;2.814,1.8135,0;1.3123,2.6825,0;-1.6665,-6.5445,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;-2.3724,-8.1308,0;-1.5578,-7.5386,0;-2.5796,-6.1352,0;2.8209,3.5575,0;;-.3065,.9519,0;-1.0538,-9.0882,0;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;.3329,-4.1896,0;2.1751,-1.6194,0;1.3654,-2.2062,0;1.5883,-.8097,0;.5557,-2.7931,0;-1.0636,-3.9668,0;-1.8733,-4.5537,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;-.2539,-3.38,0;-.5889,-.8082,0;-2.0608,-9.0884,0;-.7428,-8.1303,0;3.3218,4.423,0;-2.683,-5.1405,0;.5007,1.5426,0;-3.6981,-8.0213,0;-3.8494,-6.522,0;3.0629,1.3799,0;.8123,2.6823,0;-1.2622,-6.2503,0;-.7634,.7488,0;-.5571,1.3846,0;-1.106,-9.5855,0;-.5647,-9.1921,0;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;-.0719,-4.4831,0;.7378,-3.8962,0;.6263,-4.5945,0;2.58,-1.3259,0;2.4686,-2.0242,0;1.072,-1.8014,0;1.6589,-2.6111,0;1.1834,-1.1031,0;1.9931,-.5163,0;.2623,-2.3883,0;.8492,-3.1979,0;-.7702,-4.3717,0;-1.3571,-3.562,0;-2.1668,-4.1488,0;-1.5799,-4.9585,0;3.8218,4.4225,0;-.5474,-2.9751,0;

Duplicates CHEMBL107623_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107623_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107623_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107623_s0_p7.sdf

Formula	C₃₁H₄₅N₂O₅S
MW	557.77
InChIKey	DNGKALAOBQCDPL-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	-32.87777
PM7_Total_Energy_ev	-6433.9936
PM7_Electronic_Energy_ev	-71571.69115
PM7_Dipole_Debye	20.85748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.748
PM7_LUMO_Energy_ev	-4.006
PM7_COSMO_Area_square_ang	520.42
PM7_COSMO_Volue_cubic_ang	719.41
PM7_Electron_Affinity_ev	4.006
PM7_Ionization_Energy_ev	10.748
PM7_Energy_Gap_ev	6.742
PM7_Global_Hardness_ev	3.371
PM7_Global_Softness_ev	0.29664787896766537
PM7_Chemical_Potential_ev	-7.377
PM7_Electronigativity_ev	7.377
PM7_Back_Donation_Energy_ev	-0.84275
PM7_Electrophilicity_ev	8.071807920498369
OPENEYE_Name	(~{S})-2-(1,3-benzodioxol-5-yloxy)ethyl-[4-[(2~{R})-2-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)-4-oxo-thiazolidin-3-yl]butyl]-methyl-ammonium
SMILES	c1cc(cc2c1OCO2)OCC[NH+](C)CCCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	C[N@H+](CCOc1ccc2c(c1)OCO2)CCCCN1C(=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)13-9-8-12-32(7)14-15-36-22-10-11-25-26(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)13-9-8-12-32(7)14-15-36-22-10-11-25-26(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:17,18,19,20,21,22,23,25,24,2,1,27,26,28,29,3,4,5,14,15,6,11,7,8,9,10,13,12,16,30,31,33,32,34,37,38,35,36,39/E:(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;;s28;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:-3.2936,-7.7273,0;-3.3932,-6.7266,0;2.814,1.8135,0;1.3123,2.6825,0;-1.6665,-6.5445,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;-2.3724,-8.1308,0;-1.5578,-7.5386,0;-2.5796,-6.1352,0;2.8209,3.5575,0;;-.3065,.9519,0;-1.0538,-9.0882,0;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;.3329,-4.1896,0;2.1751,-1.6194,0;1.3654,-2.2062,0;1.5883,-.8097,0;.5557,-2.7931,0;-1.0636,-3.9668,0;-1.8733,-4.5537,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;-.2539,-3.38,0;-.5889,-.8082,0;-2.0608,-9.0884,0;-.7428,-8.1303,0;3.3218,4.423,0;-2.683,-5.1405,0;.5007,1.5426,0;-3.6981,-8.0213,0;-3.8494,-6.522,0;3.0629,1.3799,0;.8123,2.6823,0;-1.2622,-6.2503,0;-.7634,.7488,0;-.5571,1.3846,0;-1.106,-9.5855,0;-.5647,-9.1921,0;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;-.0719,-4.4831,0;.7378,-3.8962,0;.6263,-4.5945,0;2.58,-1.3259,0;2.4686,-2.0242,0;1.072,-1.8014,0;1.6589,-2.6111,0;1.1834,-1.1031,0;1.9931,-.5163,0;.2623,-2.3883,0;.8492,-3.1979,0;-.7702,-4.3717,0;-1.3571,-3.562,0;-2.1668,-4.1488,0;-1.5799,-4.9585,0;3.8218,4.4225,0;-.5474,-2.9751,0;
Duplicates	CHEMBL107623_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107623_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107623_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107623_s0_p7.sdf