CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111265_s0_p0 (12252)

Formula C₃₆H₄₀N₂O₅S

MW 612.78

InChIKey GQGOLCRNYNRGTM-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.39

logP 7.4085

PSA 102.4

MR 183.555

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.4149

PM7_Total_Energy_ev -6987.35943

PM7_Electronic_Energy_ev -79053.79908

PM7_Dipole_Debye 4.98366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -1.24

PM7_COSMO_Area_square_ang 545.48

PM7_COSMO_Volue_cubic_ang 758.29

PM7_Electron_Affinity_ev 1.24

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 3.2363944116821117

OPENEYE_Name (5~{Z})-5-[[4-[[(1~{S},3~{R})-1-[[(2~{S})-6-benzyloxy-2,5,7,8-tetramethyl-chroman-2-yl]methyl]-3-piperidyl]oxy]phenyl]methylene]thiazolidine-2,4-dione

SMILES c1ccc(cc1)COc2c(c3c(c(c2C)C)OC(CC3)(C)CN4CCCC(C4)Oc5ccc(cc5)C=C6C(=O)NC(=O)S6)C

Canonical_SMILES O=C1NC(=O)/C(=C/c2ccc(cc2)O[C@@H]2CCCN(C2)C[C@]2(C)CCc3c(O2)c(C)c(c(c3C)OCc2ccccc2)C)/S1

InChI 1/C36H40N2O5S/c1-23-24(2)33-30(25(3)32(23)41-21-27-9-6-5-7-10-27)16-17-36(4,43-33)22-38-18-8-11-29(20-38)42-28-14-12-26(13-15-28)19-31-34(39)37-35(40)44-31/h5-7,9-10,12-15,19,29H,8,11,16-18,20-22H2,1-4H3,(H,37,39,40)/f/h37H

InChI_3D 1S/C36H40N2O5S/c1-23-24(2)33-30(25(3)32(23)41-21-27-9-6-5-7-10-27)16-17-36(4,43-33)22-38-18-8-11-29(20-38)42-28-14-12-26(13-15-28)19-31-34(39)37-35(40)44-31/h5-7,9-10,12-15,19,29H,8,11,16-18,20-22H2,1-4H3,(H,37,39,40)/b31-19-/t29-,36+/m1/s1

AuxInfo 1/1/N:33,32,31,34,1,2,3,25,6,7,26,4,5,8,9,23,24,27,22,28,35,36,15,14,13,10,12,17,29,11,19,18,16,20,21,30,37,38,39,40,43,42,41,44/E:(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;;d6s7;d11;;s14;s11d14;s8d9;s13d15;;s19;;s10w19;s11;s23;;s25;s25;;s26s28;s24;s13;s14;s15;s30;s12;s30;s20s21;s27s28s36;d20;d21;s16s30;s17s29;s18s35;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;/rC:6.675,8.6343,0;6.3389,9.5762,0;6.0318,7.8686,0;3.5395,-1.6838,0;4.8697,-.5699,0;5.3496,9.7541,0;5.0424,8.0465,0;2.8941,-.9132,0;4.2243,.2008,0;4.524,-1.5083,0;1.2948,6.2983,0;4.6963,8.9902,0;1.9361,7.0656,0;-.0442,7.4189,0;.6084,8.1842,0;.3033,6.4738,0;3.2333,.0331,0;1.5985,8.0076,0;6.151,-2.1022,0;6.8676,-2.7998,0;7.5821,-1.3438,0;5.1661,-2.2749,0;1.6368,5.357,0;.9916,4.5848,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,4.7604,0;2.9206,6.8905,0;-1.0286,7.5948,0;.271,9.1256,0;-.9847,4.5861,0;3.7121,9.1672,0;0,3.0104,0;7.7524,-2.3308,0;0,2.0104,0;6.7258,-3.7897,0;8.2787,-.6263,0;-.3465,5.7082,0;2.5912,.7997,0;2.7279,9.3443,0;6.5877,-1.2023,0;7.1671,8.5458,0;6.6622,9.9576,0;6.2019,7.3984,0;3.3687,-2.1537,0;5.3623,-.4842,0;5.1816,10.2251,0;4.7209,7.6637,0;2.4019,-1.001,0;4.3972,.67,0;4.9946,-2.7446,0;1.9587,4.9744,0;2.0697,5.6072,0;.8207,4.115,0;1.4249,4.3353,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.8331,6.3983,0;3.0082,7.3828,0;3.4129,6.803,0;-1.1166,7.1026,0;-.9407,8.087,0;-1.5208,7.6828,0;.7417,9.2942,0;-.1996,8.9569,0;.1024,9.5962,0;-1.0719,5.0784,0;-.8975,4.0937,0;-1.477,4.4989,0;3.8006,9.6594,0;3.6236,8.6751,0;.5,3.0104,0;-.5,3.0104,0;8.2013,-2.5512,0;

Duplicates CHEMBL111265_s0_p0;CHEMBL415604_m1_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111265_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111265_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111265_s0_p0.sdf

Formula	C₃₆H₄₀N₂O₅S
MW	612.78
InChIKey	GQGOLCRNYNRGTM-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.39
logP	7.4085
PSA	102.4
MR	183.555
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.4149
PM7_Total_Energy_ev	-6987.35943
PM7_Electronic_Energy_ev	-79053.79908
PM7_Dipole_Debye	4.98366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-1.24
PM7_COSMO_Area_square_ang	545.48
PM7_COSMO_Volue_cubic_ang	758.29
PM7_Electron_Affinity_ev	1.24
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	3.2363944116821117
OPENEYE_Name	(5~{Z})-5-[[4-[[(1~{S},3~{R})-1-[[(2~{S})-6-benzyloxy-2,5,7,8-tetramethyl-chroman-2-yl]methyl]-3-piperidyl]oxy]phenyl]methylene]thiazolidine-2,4-dione
SMILES	c1ccc(cc1)COc2c(c3c(c(c2C)C)OC(CC3)(C)CN4CCCC(C4)Oc5ccc(cc5)C=C6C(=O)NC(=O)S6)C
Canonical_SMILES	O=C1NC(=O)/C(=C/c2ccc(cc2)O[C@@H]2CCCN(C2)C[C@]2(C)CCc3c(O2)c(C)c(c(c3C)OCc2ccccc2)C)/S1
InChI	1/C36H40N2O5S/c1-23-24(2)33-30(25(3)32(23)41-21-27-9-6-5-7-10-27)16-17-36(4,43-33)22-38-18-8-11-29(20-38)42-28-14-12-26(13-15-28)19-31-34(39)37-35(40)44-31/h5-7,9-10,12-15,19,29H,8,11,16-18,20-22H2,1-4H3,(H,37,39,40)/f/h37H
InChI_3D	1S/C36H40N2O5S/c1-23-24(2)33-30(25(3)32(23)41-21-27-9-6-5-7-10-27)16-17-36(4,43-33)22-38-18-8-11-29(20-38)42-28-14-12-26(13-15-28)19-31-34(39)37-35(40)44-31/h5-7,9-10,12-15,19,29H,8,11,16-18,20-22H2,1-4H3,(H,37,39,40)/b31-19-/t29-,36+/m1/s1
AuxInfo	1/1/N:33,32,31,34,1,2,3,25,6,7,26,4,5,8,9,23,24,27,22,28,35,36,15,14,13,10,12,17,29,11,19,18,16,20,21,30,37,38,39,40,43,42,41,44/E:(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;;d6s7;d11;;s14;s11d14;s8d9;s13d15;;s19;;s10w19;s11;s23;;s25;s25;;s26s28;s24;s13;s14;s15;s30;s12;s30;s20s21;s27s28s36;d20;d21;s16s30;s17s29;s18s35;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;/rC:6.675,8.6343,0;6.3389,9.5762,0;6.0318,7.8686,0;3.5395,-1.6838,0;4.8697,-.5699,0;5.3496,9.7541,0;5.0424,8.0465,0;2.8941,-.9132,0;4.2243,.2008,0;4.524,-1.5083,0;1.2948,6.2983,0;4.6963,8.9902,0;1.9361,7.0656,0;-.0442,7.4189,0;.6084,8.1842,0;.3033,6.4738,0;3.2333,.0331,0;1.5985,8.0076,0;6.151,-2.1022,0;6.8676,-2.7998,0;7.5821,-1.3438,0;5.1661,-2.2749,0;1.6368,5.357,0;.9916,4.5848,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,4.7604,0;2.9206,6.8905,0;-1.0286,7.5948,0;.271,9.1256,0;-.9847,4.5861,0;3.7121,9.1672,0;0,3.0104,0;7.7524,-2.3308,0;0,2.0104,0;6.7258,-3.7897,0;8.2787,-.6263,0;-.3465,5.7082,0;2.5912,.7997,0;2.7279,9.3443,0;6.5877,-1.2023,0;7.1671,8.5458,0;6.6622,9.9576,0;6.2019,7.3984,0;3.3687,-2.1537,0;5.3623,-.4842,0;5.1816,10.2251,0;4.7209,7.6637,0;2.4019,-1.001,0;4.3972,.67,0;4.9946,-2.7446,0;1.9587,4.9744,0;2.0697,5.6072,0;.8207,4.115,0;1.4249,4.3353,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.8331,6.3983,0;3.0082,7.3828,0;3.4129,6.803,0;-1.1166,7.1026,0;-.9407,8.087,0;-1.5208,7.6828,0;.7417,9.2942,0;-.1996,8.9569,0;.1024,9.5962,0;-1.0719,5.0784,0;-.8975,4.0937,0;-1.477,4.4989,0;3.8006,9.6594,0;3.6236,8.6751,0;.5,3.0104,0;-.5,3.0104,0;8.2013,-2.5512,0;
Duplicates	CHEMBL111265_s0_p0;CHEMBL415604_m1_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111265_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111265_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111265_s0_p0.sdf