CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102797_s0 (2912)

Formula C₃₂H₃₄N₂O₆

MW 542.63

InChIKey WUNUEBZYLIUGHH-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.39

logP 5.5358

PSA 100

MR 151.676

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.91863

PM7_Total_Energy_ev -6531.78054

PM7_Electronic_Energy_ev -68730.4285

PM7_Dipole_Debye 5.74704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 509.15

PM7_COSMO_Volue_cubic_ang 673.24

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 2.4706630621774393

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

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

Canonical_SMILES CCOc1ccc(cc1OC)CCOC([C@@H](C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1

InChI 1/C32H34N2O6/c1-5-38-27-17-16-24(21-28(27)37-4)18-19-39-32(25-12-8-6-9-13-25,26-14-10-7-11-15-26)29(30(35)36)40-31-33-22(2)20-23(3)34-31/h6-17,20-21,29H,5,18-19H2,1-4H3,(H,35,36)/f/h35H

InChI_3D 1S/C32H34N2O6/c1-5-38-27-17-16-24(21-28(27)37-4)18-19-39-32(25-12-8-6-9-13-25,26-14-10-7-11-15-26)29(30(35)36)40-31-33-22(2)20-23(3)34-31/h6-17,20-21,29H,5,18-19H2,1-4H3,(H,35,36)/t29-/m1/s1

AuxInfo 1/1/N:26,24,25,27,29,1,2,3,4,5,6,7,8,9,10,11,12,28,30,14,13,20,21,17,15,16,18,19,31,23,22,32,33,34,35,36,37,38,40,39/E:(2,3)(6,7)(8,9,10,11)(12,13,14,15)(22,23)(25,26)(33,34)(35,36)/F:26,24,25,27,29,1,2,3,4,5,6,7,8,9,10,11,12,28,30,14,13,20,21,17,15,16,18,19,31,23,22,32,33,34,36,35,37,38,40,39/E:(2,3)(6,7)(8,9,10,11)(12,13,14,15)(22,23)(25,26)(33,34)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s12;s13d18;d14;s14;;;s20;s21;;;s17;s26;s28;s23;s15s16s31;s20d22;d21s22;d23;s23;s19s27;s18s29;s22s31;s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;/rC:4.2666,6.6332,0;4.2449,-.8876,0;3.3977,6.1382,0;5.1327,6.1332,0;5.1138,-.3926,0;3.3788,-.3876,0;3.3948,5.133,0;5.1298,5.128,0;5.1167,.6126,0;3.3817,.6176,0;8.7595,3.7251,0;9.7595,3.7266,0;8.7571,1.99,0;;4.2608,4.6228,0;4.2507,1.1228,0;8.2557,2.8613,0;10.2609,2.8553,0;9.7622,1.9826,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.2558,2.8786,0;-.8675,1.5026,0;.8674,-1.4976,0;12.2583,4.5904,0;9.7597,.2506,0;7.2557,2.8642,0;11.7596,3.7236,0;6.2557,2.867,0;3.2558,2.8757,0;4.2558,2.8728,0;.8674,1.5126,0;1.7348,0,0;1.7533,2.014,0;1.7583,3.7461,0;10.261,1.1159,0;11.2609,2.8569,0;3.2529,1.8757,0;5.2557,2.8699,0;4.2681,7.1332,0;4.2434,-1.3876,0;2.9658,6.3901,0;5.5661,6.3826,0;5.5457,-.6444,0;2.9455,-.6369,0;2.9603,4.8856,0;5.5628,4.878,0;5.5512,.8601,0;2.9487,.8676,0;8.5101,4.1585,0;10.0095,4.1596,0;8.5052,1.5581,0;-.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;11.8249,4.8398,0;12.6917,4.3411,0;12.5076,5.0238,0;9.3271,.5012,0;10.1924,0,0;9.5091,-.1821,0;7.2543,2.3642,0;7.2572,3.3642,0;12.193,3.4743,0;11.3262,3.973,0;6.2543,2.367,0;6.2572,3.367,0;3.2572,3.3757,0;1.2583,3.7475,0;

Duplicates CHEMBL102797_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102797_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102797_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102797_s0.sdf

Formula	C₃₂H₃₄N₂O₆
MW	542.63
InChIKey	WUNUEBZYLIUGHH-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.39
logP	5.5358
PSA	100
MR	151.676
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.91863
PM7_Total_Energy_ev	-6531.78054
PM7_Electronic_Energy_ev	-68730.4285
PM7_Dipole_Debye	5.74704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	509.15
PM7_COSMO_Volue_cubic_ang	673.24
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	2.4706630621774393
OPENEYE_Name	(2~{S})-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-ethoxy-3-methoxy-phenyl)ethoxy]-3,3-diphenyl-propanoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCc4ccc(c(c4)OC)OCC
Canonical_SMILES	CCOc1ccc(cc1OC)CCOC([C@@H](C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1
InChI	1/C32H34N2O6/c1-5-38-27-17-16-24(21-28(27)37-4)18-19-39-32(25-12-8-6-9-13-25,26-14-10-7-11-15-26)29(30(35)36)40-31-33-22(2)20-23(3)34-31/h6-17,20-21,29H,5,18-19H2,1-4H3,(H,35,36)/f/h35H
InChI_3D	1S/C32H34N2O6/c1-5-38-27-17-16-24(21-28(27)37-4)18-19-39-32(25-12-8-6-9-13-25,26-14-10-7-11-15-26)29(30(35)36)40-31-33-22(2)20-23(3)34-31/h6-17,20-21,29H,5,18-19H2,1-4H3,(H,35,36)/t29-/m1/s1
AuxInfo	1/1/N:26,24,25,27,29,1,2,3,4,5,6,7,8,9,10,11,12,28,30,14,13,20,21,17,15,16,18,19,31,23,22,32,33,34,35,36,37,38,40,39/E:(2,3)(6,7)(8,9,10,11)(12,13,14,15)(22,23)(25,26)(33,34)(35,36)/F:26,24,25,27,29,1,2,3,4,5,6,7,8,9,10,11,12,28,30,14,13,20,21,17,15,16,18,19,31,23,22,32,33,34,36,35,37,38,40,39/E:(2,3)(6,7)(8,9,10,11)(12,13,14,15)(22,23)(25,26)(33,34)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s12;s13d18;d14;s14;;;s20;s21;;;s17;s26;s28;s23;s15s16s31;s20d22;d21s22;d23;s23;s19s27;s18s29;s22s31;s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;/rC:4.2666,6.6332,0;4.2449,-.8876,0;3.3977,6.1382,0;5.1327,6.1332,0;5.1138,-.3926,0;3.3788,-.3876,0;3.3948,5.133,0;5.1298,5.128,0;5.1167,.6126,0;3.3817,.6176,0;8.7595,3.7251,0;9.7595,3.7266,0;8.7571,1.99,0;;4.2608,4.6228,0;4.2507,1.1228,0;8.2557,2.8613,0;10.2609,2.8553,0;9.7622,1.9826,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.2558,2.8786,0;-.8675,1.5026,0;.8674,-1.4976,0;12.2583,4.5904,0;9.7597,.2506,0;7.2557,2.8642,0;11.7596,3.7236,0;6.2557,2.867,0;3.2558,2.8757,0;4.2558,2.8728,0;.8674,1.5126,0;1.7348,0,0;1.7533,2.014,0;1.7583,3.7461,0;10.261,1.1159,0;11.2609,2.8569,0;3.2529,1.8757,0;5.2557,2.8699,0;4.2681,7.1332,0;4.2434,-1.3876,0;2.9658,6.3901,0;5.5661,6.3826,0;5.5457,-.6444,0;2.9455,-.6369,0;2.9603,4.8856,0;5.5628,4.878,0;5.5512,.8601,0;2.9487,.8676,0;8.5101,4.1585,0;10.0095,4.1596,0;8.5052,1.5581,0;-.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;11.8249,4.8398,0;12.6917,4.3411,0;12.5076,5.0238,0;9.3271,.5012,0;10.1924,0,0;9.5091,-.1821,0;7.2543,2.3642,0;7.2572,3.3642,0;12.193,3.4743,0;11.3262,3.973,0;6.2543,2.367,0;6.2572,3.367,0;3.2572,3.3757,0;1.2583,3.7475,0;
Duplicates	CHEMBL102797_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102797_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102797_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102797_s0.sdf