CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102868_s0 (2979)

Formula C₂₉H₂₈N₂O₅

MW 484.55

InChIKey VWXMUZZYWKEWJY-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.8341

PSA 101.77

MR 135.908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.721

PM7_Total_Energy_ev -5787.55988

PM7_Electronic_Energy_ev -56979.32051

PM7_Dipole_Debye 3.84778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 461.83

PM7_COSMO_Volue_cubic_ang 592.27

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 2.530272653156301

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

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

Canonical_SMILES OC(=O)[C@H](C(c1ccccc1)(c1ccccc1)OCCc1ccc(cc1)O)Oc1nc(C)cc(n1)C

InChI 1/C29H28N2O5/c1-20-19-21(2)31-28(30-20)36-26(27(33)34)29(23-9-5-3-6-10-23,24-11-7-4-8-12-24)35-18-17-22-13-15-25(32)16-14-22/h3-16,19,26,32H,17-18H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H28N2O5/c1-20-19-21(2)31-28(30-20)36-26(27(33)34)29(23-9-5-3-6-10-23,24-11-7-4-8-12-24)35-18-17-22-13-15-25(32)16-14-22/h3-16,19,26,32H,17-18H2,1-2H3,(H,33,34)/t26-/m1/s1

AuxInfo 1/1/N:24,25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,26,27,15,20,21,16,17,18,19,28,23,22,29,30,31,33,32,34,36,35/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(23,24)(30,31)(33,34)/F:24,25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,26,27,15,20,21,16,17,18,19,28,23,22,29,30,31,33,34,32,36,35/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(23,24)(30,31)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;d15;s15;;;s20;s21;s16;s26;s23;s17s18s28;s20d22;d21s22;d23;s19;s23;s22s28;s27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s33;s34;/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;3.3753,-1.6222,0;5.1103,-1.6272,0;3.3724,-2.6273,0;5.1073,-2.6324,0;;4.2442,-1.1272,0;6.0057,2.8678,0;4.2608,4.6228,0;4.2384,-3.1376,0;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;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;1.7533,2.014,0;4.2355,-4.1375,0;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;6.2685,4.1683,0;6.261,1.5658,0;2.9603,4.8856,0;5.5628,4.878,0;2.9433,-1.3703,0;5.5436,-1.3778,0;2.9379,-2.8748,0;5.5404,-2.8823,0;-.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;3.8018,-4.3863,0;1.2583,3.7475,0;

Duplicates CHEMBL102868_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102868_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102868_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102868_s0.sdf

Formula	C₂₉H₂₈N₂O₅
MW	484.55
InChIKey	VWXMUZZYWKEWJY-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.8341
PSA	101.77
MR	135.908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.721
PM7_Total_Energy_ev	-5787.55988
PM7_Electronic_Energy_ev	-56979.32051
PM7_Dipole_Debye	3.84778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	461.83
PM7_COSMO_Volue_cubic_ang	592.27
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	2.530272653156301
OPENEYE_Name	(2~{S})-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-hydroxyphenyl)ethoxy]-3,3-diphenyl-propanoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCc4ccc(cc4)O
Canonical_SMILES	OC(=O)[C@H](C(c1ccccc1)(c1ccccc1)OCCc1ccc(cc1)O)Oc1nc(C)cc(n1)C
InChI	1/C29H28N2O5/c1-20-19-21(2)31-28(30-20)36-26(27(33)34)29(23-9-5-3-6-10-23,24-11-7-4-8-12-24)35-18-17-22-13-15-25(32)16-14-22/h3-16,19,26,32H,17-18H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H28N2O5/c1-20-19-21(2)31-28(30-20)36-26(27(33)34)29(23-9-5-3-6-10-23,24-11-7-4-8-12-24)35-18-17-22-13-15-25(32)16-14-22/h3-16,19,26,32H,17-18H2,1-2H3,(H,33,34)/t26-/m1/s1
AuxInfo	1/1/N:24,25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,26,27,15,20,21,16,17,18,19,28,23,22,29,30,31,33,32,34,36,35/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(23,24)(30,31)(33,34)/F:24,25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,26,27,15,20,21,16,17,18,19,28,23,22,29,30,31,33,34,32,36,35/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(23,24)(30,31)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;d15;s15;;;s20;s21;s16;s26;s23;s17s18s28;s20d22;d21s22;d23;s19;s23;s22s28;s27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s33;s34;/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;3.3753,-1.6222,0;5.1103,-1.6272,0;3.3724,-2.6273,0;5.1073,-2.6324,0;;4.2442,-1.1272,0;6.0057,2.8678,0;4.2608,4.6228,0;4.2384,-3.1376,0;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;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;1.7533,2.014,0;4.2355,-4.1375,0;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;6.2685,4.1683,0;6.261,1.5658,0;2.9603,4.8856,0;5.5628,4.878,0;2.9433,-1.3703,0;5.5436,-1.3778,0;2.9379,-2.8748,0;5.5404,-2.8823,0;-.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;3.8018,-4.3863,0;1.2583,3.7475,0;
Duplicates	CHEMBL102868_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102868_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102868_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102868_s0.sdf