CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103695_s0 (3805)

Formula C₃₂H₃₂N₂O₈

MW 572.61

InChIKey JKISBSRHDYZOEO-YESWCKIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.05

logP 4.6005

PSA 137.3

MR 153.448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.79351

PM7_Total_Energy_ev -7095.29732

PM7_Electronic_Energy_ev -73324.5539

PM7_Dipole_Debye 7.18819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 525.85

PM7_COSMO_Volue_cubic_ang 690.51

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 2.5848221171010355

OPENEYE_Name (2~{S})-3-[2-[4-(carboxymethoxy)-3-methoxy-phenyl]ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-propanoic acid

SMILES c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCc4ccc(c(c4)OC)OCC(=O)O

Canonical_SMILES COc1cc(CCOC([C@@H](C(=O)O)Oc2nc(C)cc(n2)C)(c2ccccc2)c2ccccc2)ccc1OCC(=O)O

InChI 1/C32H32N2O8/c1-21-18-22(2)34-31(33-21)42-29(30(37)38)32(24-10-6-4-7-11-24,25-12-8-5-9-13-25)41-17-16-23-14-15-26(27(19-23)39-3)40-20-28(35)36/h4-15,18-19,29H,16-17,20H2,1-3H3,(H,35,36)(H,37,38)/f/h35,37H

InChI_3D 1S/C32H32N2O8/c1-21-18-22(2)34-31(33-21)42-29(30(37)38)32(24-10-6-4-7-11-24,25-12-8-5-9-13-25)41-17-16-23-14-15-26(27(19-23)39-3)40-20-28(35)36/h4-15,18-19,29H,16-17,20H2,1-3H3,(H,35,36)(H,37,38)/t29-/m1/s1

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,6,7,8,9,10,11,12,28,30,14,13,29,20,21,17,15,16,18,19,23,31,24,22,32,33,34,35,37,36,38,39,40,42,41/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(21,22)(24,25)(33,34)(35,36)(37,38)/F:25,26,27,1,2,3,4,5,6,7,8,9,10,11,12,28,30,14,13,29,20,21,17,15,16,18,19,23,31,24,22,32,33,34,37,35,38,36,39,40,42,41/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(21,22)(24,25)(33,34)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s12;s13d18;d14;s14;;;;s20;s21;;s17;s23;s28;s24;s15s16s31;s20d22;d21s22;d23;d24;s23;s24;s19s27;s18s29;s22s31;s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s37;s38;/rC:8.0161,2.862,0;4.2666,6.6332,0;7.5211,3.7309,0;7.5161,1.9959,0;3.3977,6.1382,0;5.1327,6.1332,0;6.516,3.7338,0;6.5109,1.9988,0;3.3948,5.133,0;5.1298,5.128,0;3.3774,-1.6259,0;3.3702,-2.6259,0;5.1125,-1.6335,0;;6.0057,2.8678,0;4.2608,4.6228,0;4.2442,-1.1272,0;4.2385,-3.1323,0;5.1141,-2.6387,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.4919,-5.1196,0;2.2558,2.8786,0;-.8675,1.5026,0;.8674,-1.4976,0;6.8461,-2.6462,0;4.2471,-.1272,0;3.3616,-4.626,0;4.25,.8728,0;3.2558,2.8757,0;4.2558,2.8728,0;.8674,1.5126,0;1.7348,0,0;2.4846,-6.1196,0;1.7533,2.014,0;1.6296,-4.6133,0;1.7583,3.7461,0;5.9779,-3.1424,0;4.2312,-4.1323,0;3.2529,1.8757,0;4.2529,1.8728,0;8.5161,2.8605,0;4.2681,7.1332,0;7.773,4.1628,0;7.7655,1.5625,0;2.9658,6.3901,0;5.5661,6.3826,0;6.2685,4.1683,0;6.261,1.5658,0;2.9603,4.8856,0;5.5628,4.878,0;2.9455,-1.3741,0;2.9357,-2.8734,0;5.5459,-1.3841,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;6.598,-2.2121,0;7.0943,-3.0803,0;7.2802,-2.3981,0;4.7471,-.1286,0;3.7471,-.1257,0;3.6084,-5.0608,0;3.1147,-4.1911,0;4.75,.8714,0;3.75,.8743,0;3.2572,3.3757,0;1.1947,-4.8602,0;1.2583,3.7475,0;

Duplicates CHEMBL103695_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103695_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103695_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103695_s0.sdf

Formula	C₃₂H₃₂N₂O₈
MW	572.61
InChIKey	JKISBSRHDYZOEO-YESWCKIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.05
logP	4.6005
PSA	137.3
MR	153.448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.79351
PM7_Total_Energy_ev	-7095.29732
PM7_Electronic_Energy_ev	-73324.5539
PM7_Dipole_Debye	7.18819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	525.85
PM7_COSMO_Volue_cubic_ang	690.51
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	2.5848221171010355
OPENEYE_Name	(2~{S})-3-[2-[4-(carboxymethoxy)-3-methoxy-phenyl]ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-propanoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCc4ccc(c(c4)OC)OCC(=O)O
Canonical_SMILES	COc1cc(CCOC([C@@H](C(=O)O)Oc2nc(C)cc(n2)C)(c2ccccc2)c2ccccc2)ccc1OCC(=O)O
InChI	1/C32H32N2O8/c1-21-18-22(2)34-31(33-21)42-29(30(37)38)32(24-10-6-4-7-11-24,25-12-8-5-9-13-25)41-17-16-23-14-15-26(27(19-23)39-3)40-20-28(35)36/h4-15,18-19,29H,16-17,20H2,1-3H3,(H,35,36)(H,37,38)/f/h35,37H
InChI_3D	1S/C32H32N2O8/c1-21-18-22(2)34-31(33-21)42-29(30(37)38)32(24-10-6-4-7-11-24,25-12-8-5-9-13-25)41-17-16-23-14-15-26(27(19-23)39-3)40-20-28(35)36/h4-15,18-19,29H,16-17,20H2,1-3H3,(H,35,36)(H,37,38)/t29-/m1/s1
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,6,7,8,9,10,11,12,28,30,14,13,29,20,21,17,15,16,18,19,23,31,24,22,32,33,34,35,37,36,38,39,40,42,41/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(21,22)(24,25)(33,34)(35,36)(37,38)/F:25,26,27,1,2,3,4,5,6,7,8,9,10,11,12,28,30,14,13,29,20,21,17,15,16,18,19,23,31,24,22,32,33,34,37,35,38,36,39,40,42,41/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(21,22)(24,25)(33,34)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s12;s13d18;d14;s14;;;;s20;s21;;s17;s23;s28;s24;s15s16s31;s20d22;d21s22;d23;d24;s23;s24;s19s27;s18s29;s22s31;s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s37;s38;/rC:8.0161,2.862,0;4.2666,6.6332,0;7.5211,3.7309,0;7.5161,1.9959,0;3.3977,6.1382,0;5.1327,6.1332,0;6.516,3.7338,0;6.5109,1.9988,0;3.3948,5.133,0;5.1298,5.128,0;3.3774,-1.6259,0;3.3702,-2.6259,0;5.1125,-1.6335,0;;6.0057,2.8678,0;4.2608,4.6228,0;4.2442,-1.1272,0;4.2385,-3.1323,0;5.1141,-2.6387,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.4919,-5.1196,0;2.2558,2.8786,0;-.8675,1.5026,0;.8674,-1.4976,0;6.8461,-2.6462,0;4.2471,-.1272,0;3.3616,-4.626,0;4.25,.8728,0;3.2558,2.8757,0;4.2558,2.8728,0;.8674,1.5126,0;1.7348,0,0;2.4846,-6.1196,0;1.7533,2.014,0;1.6296,-4.6133,0;1.7583,3.7461,0;5.9779,-3.1424,0;4.2312,-4.1323,0;3.2529,1.8757,0;4.2529,1.8728,0;8.5161,2.8605,0;4.2681,7.1332,0;7.773,4.1628,0;7.7655,1.5625,0;2.9658,6.3901,0;5.5661,6.3826,0;6.2685,4.1683,0;6.261,1.5658,0;2.9603,4.8856,0;5.5628,4.878,0;2.9455,-1.3741,0;2.9357,-2.8734,0;5.5459,-1.3841,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;6.598,-2.2121,0;7.0943,-3.0803,0;7.2802,-2.3981,0;4.7471,-.1286,0;3.7471,-.1257,0;3.6084,-5.0608,0;3.1147,-4.1911,0;4.75,.8714,0;3.75,.8743,0;3.2572,3.3757,0;1.1947,-4.8602,0;1.2583,3.7475,0;
Duplicates	CHEMBL103695_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103695_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103695_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103695_s0.sdf