CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101069_s0 (1139)

Formula C₃₀H₃₀N₂O₅

MW 498.58

InChIKey NPLNAUBFRRXHRY-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 5.1371

PSA 90.77

MR 140.377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.3259

PM7_Total_Energy_ev -5937.0465

PM7_Electronic_Energy_ev -59553.78009

PM7_Dipole_Debye 5.44275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 478.26

PM7_COSMO_Volue_cubic_ang 615.16

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.4507091836734696

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

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

Canonical_SMILES COc1ccc(cc1)CCOC([C@@H](C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1

InChI 1/C30H30N2O5/c1-21-20-22(2)32-29(31-21)37-27(28(33)34)30(24-10-6-4-7-11-24,25-12-8-5-9-13-25)36-19-18-23-14-16-26(35-3)17-15-23/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H30N2O5/c1-21-20-22(2)32-29(31-21)37-27(28(33)34)30(24-10-6-4-7-11-24,25-12-8-5-9-13-25)36-19-18-23-14-16-26(35-3)17-15-23/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)/t27-/m1/s1

AuxInfo 1/1/N:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,15,20,21,16,17,18,19,29,23,22,30,31,32,33,34,35,37,36/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(21,22)(24,25)(31,32)(33,34)/F:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,15,20,21,16,17,18,19,29,23,22,30,31,32,34,33,35,37,36/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(21,22)(24,25)(31,32)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;d15;s15;;;s20;s21;;s16;s27;s23;s17s18s29;s20d22;d21s22;d23;s23;s19s26;s22s29;s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s34;/rC:7.8711,.3482,0;1.3688,4.1274,0;7.0051,-.1518,0;7.8769,1.3482,0;2.2348,4.6274,0;1.363,3.1274,0;6.136,.3533,0;7.0078,1.8533,0;3.1039,4.1223,0;2.2321,2.6223,0;7.63,5.6903,0;6.1299,6.5621,0;8.1351,6.5594,0;6.635,7.4312,0;;6.6299,5.6961,0;6.133,1.3584,0;3.1069,3.1172,0;7.6402,7.4342,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.6149,.5086,0;-.8675,1.5026,0;.8674,-1.4976,0;9.1427,8.2959,0;6.1274,4.8315,0;5.6249,3.9669,0;4.1174,1.3732,0;4.6199,2.2378,0;.8674,1.5126,0;1.7348,0,0;2.6149,.5115,0;4.1124,-.3588,0;8.1427,8.2988,0;3.2529,1.8757,0;5.1224,3.1024,0;8.3034,.0969,0;.9365,4.3786,0;7.0043,-.6518,0;8.311,1.5963,0;2.2356,5.1274,0;.9289,2.8793,0;5.703,.1033,0;7.0107,2.3533,0;3.5369,4.3723,0;2.2291,2.1223,0;7.8781,5.2562,0;5.6299,6.5629,0;8.6351,6.5565,0;6.385,7.8642,0;-.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;9.1412,7.7959,0;9.1441,8.7959,0;9.6427,8.2945,0;5.6952,5.0828,0;6.5597,4.5803,0;5.1927,4.2182,0;6.0572,3.7157,0;4.5497,1.122,0;3.8612,-.7911,0;

Duplicates CHEMBL101069_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101069_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101069_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101069_s0.sdf

Formula	C₃₀H₃₀N₂O₅
MW	498.58
InChIKey	NPLNAUBFRRXHRY-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	5.1371
PSA	90.77
MR	140.377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.3259
PM7_Total_Energy_ev	-5937.0465
PM7_Electronic_Energy_ev	-59553.78009
PM7_Dipole_Debye	5.44275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	478.26
PM7_COSMO_Volue_cubic_ang	615.16
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.4507091836734696
OPENEYE_Name	(2~{S})-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[2-(4-methoxyphenyl)ethoxy]-3,3-diphenyl-propanoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)CCOC([C@@H](C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1
InChI	1/C30H30N2O5/c1-21-20-22(2)32-29(31-21)37-27(28(33)34)30(24-10-6-4-7-11-24,25-12-8-5-9-13-25)36-19-18-23-14-16-26(35-3)17-15-23/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H30N2O5/c1-21-20-22(2)32-29(31-21)37-27(28(33)34)30(24-10-6-4-7-11-24,25-12-8-5-9-13-25)36-19-18-23-14-16-26(35-3)17-15-23/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)/t27-/m1/s1
AuxInfo	1/1/N:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,15,20,21,16,17,18,19,29,23,22,30,31,32,33,34,35,37,36/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(21,22)(24,25)(31,32)(33,34)/F:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,15,20,21,16,17,18,19,29,23,22,30,31,32,34,33,35,37,36/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(21,22)(24,25)(31,32)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;d15;s15;;;s20;s21;;s16;s27;s23;s17s18s29;s20d22;d21s22;d23;s23;s19s26;s22s29;s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s34;/rC:7.8711,.3482,0;1.3688,4.1274,0;7.0051,-.1518,0;7.8769,1.3482,0;2.2348,4.6274,0;1.363,3.1274,0;6.136,.3533,0;7.0078,1.8533,0;3.1039,4.1223,0;2.2321,2.6223,0;7.63,5.6903,0;6.1299,6.5621,0;8.1351,6.5594,0;6.635,7.4312,0;;6.6299,5.6961,0;6.133,1.3584,0;3.1069,3.1172,0;7.6402,7.4342,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.6149,.5086,0;-.8675,1.5026,0;.8674,-1.4976,0;9.1427,8.2959,0;6.1274,4.8315,0;5.6249,3.9669,0;4.1174,1.3732,0;4.6199,2.2378,0;.8674,1.5126,0;1.7348,0,0;2.6149,.5115,0;4.1124,-.3588,0;8.1427,8.2988,0;3.2529,1.8757,0;5.1224,3.1024,0;8.3034,.0969,0;.9365,4.3786,0;7.0043,-.6518,0;8.311,1.5963,0;2.2356,5.1274,0;.9289,2.8793,0;5.703,.1033,0;7.0107,2.3533,0;3.5369,4.3723,0;2.2291,2.1223,0;7.8781,5.2562,0;5.6299,6.5629,0;8.6351,6.5565,0;6.385,7.8642,0;-.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;9.1412,7.7959,0;9.1441,8.7959,0;9.6427,8.2945,0;5.6952,5.0828,0;6.5597,4.5803,0;5.1927,4.2182,0;6.0572,3.7157,0;4.5497,1.122,0;3.8612,-.7911,0;
Duplicates	CHEMBL101069_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101069_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101069_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101069_s0.sdf