CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101742_s0 (1877)

Formula C₃₀H₂₈N₂O₆

MW 512.56

InChIKey JNFNRBRGVCBLHK-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 4.8267

PSA 118.84

MR 140.844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.54794

PM7_Total_Energy_ev -6206.02759

PM7_Electronic_Energy_ev -61456.41916

PM7_Dipole_Debye 5.19059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 480.89

PM7_COSMO_Volue_cubic_ang 620.01

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 8.882

PM7_Global_Hardness_ev 4.441

PM7_Global_Softness_ev 0.22517451024544022

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -1.11025

PM7_Electrophilicity_ev 2.814681378068003

OPENEYE_Name 4-[2-[(2~{S})-2-carboxy-2-(4,6-dimethylpyrimidin-2-yl)oxy-1,1-diphenyl-ethoxy]ethyl]benzoic acid

SMILES c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCc4ccc(cc4)C(=O)O

Canonical_SMILES Cc1nc(nc(c1)C)O[C@@H](C(c1ccccc1)(c1ccccc1)OCCc1ccc(cc1)C(=O)O)C(=O)O

InChI 1/C30H28N2O6/c1-20-19-21(2)32-29(31-20)38-26(28(35)36)30(24-9-5-3-6-10-24,25-11-7-4-8-12-25)37-18-17-22-13-15-23(16-14-22)27(33)34/h3-16,19,26H,17-18H2,1-2H3,(H,33,34)(H,35,36)/f/h33,35H

InChI_3D 1S/C30H28N2O6/c1-20-19-21(2)32-29(31-20)38-26(28(35)36)30(24-9-5-3-6-10-24,25-11-7-4-8-12-25)37-18-17-22-13-15-23(16-14-22)27(33)34/h3-16,19,26H,17-18H2,1-2H3,(H,33,34)(H,35,36)/t26-/m1/s1

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,9,10,11,12,13,14,7,8,27,28,15,20,21,17,16,18,19,29,23,24,22,30,31,32,33,35,34,36,38,37/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(24,25)(31,32)(33,34)(35,36)/F:25,26,1,2,3,4,5,6,9,10,11,12,13,14,7,8,27,28,15,20,21,17,16,18,19,29,23,24,22,30,31,32,35,33,36,34,38,37/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(24,25)(31,32)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;s7d8;s13d14;d9s10;d11s12;d15;s15;;s16;;s20;s21;s17;s27;s24;s18s19s29;s20d22;d21s22;d23;d24;s23;s24;s22s29;s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s35;s36;/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;5.1073,-2.6426,0;3.3723,-2.6375,0;6.516,3.7338,0;6.5109,1.9988,0;3.3948,5.133,0;5.1298,5.128,0;5.1102,-1.6374,0;3.3752,-1.6324,0;;4.2384,-3.1376,0;4.2442,-1.1272,0;6.0057,2.8678,0;4.2608,4.6228,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.2355,-4.1375,0;2.2558,2.8786,0;-.8675,1.5026,0;.8674,-1.4976,0;4.2471,-.1272,0;4.25,.8728,0;3.2558,2.8757,0;4.2558,2.8728,0;.8674,1.5126,0;1.7348,0,0;5.1001,-4.64,0;1.7533,2.014,0;3.368,-4.635,0;1.7583,3.7461,0;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;5.5392,-2.8944,0;2.939,-2.8869,0;6.2685,4.1683,0;6.261,1.5658,0;2.9603,4.8856,0;5.5628,4.878,0;5.5447,-1.3899,0;2.9422,-1.3824,0;-.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;4.7471,-.1286,0;3.7471,-.1257,0;4.75,.8714,0;3.75,.8743,0;3.2572,3.3757,0;3.3666,-5.135,0;1.2583,3.7475,0;

Duplicates CHEMBL101742_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101742_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101742_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101742_s0.sdf

Formula	C₃₀H₂₈N₂O₆
MW	512.56
InChIKey	JNFNRBRGVCBLHK-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	4.8267
PSA	118.84
MR	140.844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.54794
PM7_Total_Energy_ev	-6206.02759
PM7_Electronic_Energy_ev	-61456.41916
PM7_Dipole_Debye	5.19059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	480.89
PM7_COSMO_Volue_cubic_ang	620.01
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	8.882
PM7_Global_Hardness_ev	4.441
PM7_Global_Softness_ev	0.22517451024544022
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-1.11025
PM7_Electrophilicity_ev	2.814681378068003
OPENEYE_Name	4-[2-[(2~{S})-2-carboxy-2-(4,6-dimethylpyrimidin-2-yl)oxy-1,1-diphenyl-ethoxy]ethyl]benzoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCc4ccc(cc4)C(=O)O
Canonical_SMILES	Cc1nc(nc(c1)C)O[C@@H](C(c1ccccc1)(c1ccccc1)OCCc1ccc(cc1)C(=O)O)C(=O)O
InChI	1/C30H28N2O6/c1-20-19-21(2)32-29(31-20)38-26(28(35)36)30(24-9-5-3-6-10-24,25-11-7-4-8-12-25)37-18-17-22-13-15-23(16-14-22)27(33)34/h3-16,19,26H,17-18H2,1-2H3,(H,33,34)(H,35,36)/f/h33,35H
InChI_3D	1S/C30H28N2O6/c1-20-19-21(2)32-29(31-20)38-26(28(35)36)30(24-9-5-3-6-10-24,25-11-7-4-8-12-25)37-18-17-22-13-15-23(16-14-22)27(33)34/h3-16,19,26H,17-18H2,1-2H3,(H,33,34)(H,35,36)/t26-/m1/s1
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,9,10,11,12,13,14,7,8,27,28,15,20,21,17,16,18,19,29,23,24,22,30,31,32,33,35,34,36,38,37/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(24,25)(31,32)(33,34)(35,36)/F:25,26,1,2,3,4,5,6,9,10,11,12,13,14,7,8,27,28,15,20,21,17,16,18,19,29,23,24,22,30,31,32,35,33,36,34,38,37/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(24,25)(31,32)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;s7d8;s13d14;d9s10;d11s12;d15;s15;;s16;;s20;s21;s17;s27;s24;s18s19s29;s20d22;d21s22;d23;d24;s23;s24;s22s29;s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s35;s36;/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;5.1073,-2.6426,0;3.3723,-2.6375,0;6.516,3.7338,0;6.5109,1.9988,0;3.3948,5.133,0;5.1298,5.128,0;5.1102,-1.6374,0;3.3752,-1.6324,0;;4.2384,-3.1376,0;4.2442,-1.1272,0;6.0057,2.8678,0;4.2608,4.6228,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.2355,-4.1375,0;2.2558,2.8786,0;-.8675,1.5026,0;.8674,-1.4976,0;4.2471,-.1272,0;4.25,.8728,0;3.2558,2.8757,0;4.2558,2.8728,0;.8674,1.5126,0;1.7348,0,0;5.1001,-4.64,0;1.7533,2.014,0;3.368,-4.635,0;1.7583,3.7461,0;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;5.5392,-2.8944,0;2.939,-2.8869,0;6.2685,4.1683,0;6.261,1.5658,0;2.9603,4.8856,0;5.5628,4.878,0;5.5447,-1.3899,0;2.9422,-1.3824,0;-.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;4.7471,-.1286,0;3.7471,-.1257,0;4.75,.8714,0;3.75,.8743,0;3.2572,3.3757,0;3.3666,-5.135,0;1.2583,3.7475,0;
Duplicates	CHEMBL101742_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101742_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101742_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101742_s0.sdf