CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102307_s0 (2457)

Formula C₃₀H₃₀N₂O₆

MW 514.58

InChIKey PYQNCKSTTLEMCS-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 13

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 1

XLogP3 0

XLogP 4.91

logP 4.8373

PSA 100

MR 141.903

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.19362

PM7_Total_Energy_ev -6231.90539

PM7_Electronic_Energy_ev -62829.2447

PM7_Dipole_Debye 4.5579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 484.98

PM7_COSMO_Volue_cubic_ang 630.7

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -4.577

PM7_Electronigativity_ev 4.577

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 2.4998721957040573

OPENEYE_Name (2~{R})-2-(4-methoxy-6-methyl-pyrimidin-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)OC)C)OCCc4ccc(cc4)OC

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

InChI 1/C30H30N2O6/c1-21-20-26(36-3)32-29(31-21)38-27(28(33)34)30(23-10-6-4-7-11-23,24-12-8-5-9-13-24)37-19-18-22-14-16-25(35-2)17-15-22/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H30N2O6/c1-21-20-26(36-3)32-29(31-21)38-27(28(33)34)30(23-10-6-4-7-11-23,24-12-8-5-9-13-24)37-19-18-22-14-16-25(35-2)17-15-22/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)/t27-/m0/s1

AuxInfo 1/1/N:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,15,20,16,17,18,19,21,29,23,22,30,31,32,33,34,35,36,38,37/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(23,24)(33,34)/F:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,15,20,16,17,18,19,21,29,23,22,30,31,32,34,33,35,36,38,37/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(23,24)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;d15;s15;;;s20;;;s16;s27;s23;s17s18s29;s20d22;d21s22;d23;s23;s19s25;s21s26;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:2.8187,-2.1051,0;6.221,3.7487,0;2.3187,-1.2391,0;3.8187,-2.1109,0;6.721,2.8827,0;5.221,3.7545,0;2.8238,-.37,0;4.3238,-1.2418,0;6.2159,2.0136,0;4.7159,2.8855,0;7.7839,-2.5124,0;8.6558,-1.0124,0;8.653,-3.0175,0;9.5248,-1.5175,0;;7.7897,-1.5124,0;3.8289,-.367,0;5.2108,2.0106,0;9.5279,-2.5226,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9693,1.8647,0;-.8675,1.5026,0;10.3896,-4.0251,0;.0014,-1.9976,0;6.9252,-1.0099,0;6.0606,-.5074,0;3.4668,1.0001,0;4.3314,.4976,0;.8674,1.5126,0;1.7348,0,0;4.9693,1.8618,0;3.4718,2.7321,0;10.3924,-3.0251,0;.8674,-1.4976,0;2.6023,1.5026,0;5.196,-.0049,0;2.5674,-2.5374,0;6.4723,4.181,0;1.8187,-1.2384,0;4.0668,-2.545,0;7.221,2.882,0;4.9729,4.1886,0;2.5738,.063,0;4.8238,-1.2448,0;6.466,1.5806,0;4.2159,2.8884,0;7.3498,-2.7605,0;8.6565,-.5124,0;8.6501,-3.5175,0;9.9578,-1.2675,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;9.8896,-4.0237,0;10.8896,-4.0266,0;10.3881,-4.5251,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;7.1764,-.5776,0;6.6739,-1.4422,0;6.3118,-.0751,0;5.8093,-.9397,0;3.2156,.5678,0;2.9719,2.7336,0;

Duplicates CHEMBL102307_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102307_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102307_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102307_s0.sdf

Formula	C₃₀H₃₀N₂O₆
MW	514.58
InChIKey	PYQNCKSTTLEMCS-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	13
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	1
XLogP3	0
XLogP	4.91
logP	4.8373
PSA	100
MR	141.903
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.19362
PM7_Total_Energy_ev	-6231.90539
PM7_Electronic_Energy_ev	-62829.2447
PM7_Dipole_Debye	4.5579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	484.98
PM7_COSMO_Volue_cubic_ang	630.7
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-4.577
PM7_Electronigativity_ev	4.577
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	2.4998721957040573
OPENEYE_Name	(2~{R})-2-(4-methoxy-6-methyl-pyrimidin-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)OC)C)OCCc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)CCOC([C@H](C(=O)O)Oc1nc(C)cc(n1)OC)(c1ccccc1)c1ccccc1
InChI	1/C30H30N2O6/c1-21-20-26(36-3)32-29(31-21)38-27(28(33)34)30(23-10-6-4-7-11-23,24-12-8-5-9-13-24)37-19-18-22-14-16-25(35-2)17-15-22/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H30N2O6/c1-21-20-26(36-3)32-29(31-21)38-27(28(33)34)30(23-10-6-4-7-11-23,24-12-8-5-9-13-24)37-19-18-22-14-16-25(35-2)17-15-22/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)/t27-/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,15,20,16,17,18,19,21,29,23,22,30,31,32,33,34,35,36,38,37/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(23,24)(33,34)/F:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,15,20,16,17,18,19,21,29,23,22,30,31,32,34,33,35,36,38,37/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(23,24)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;d7s8;d9s10;s13d14;d15;s15;;;s20;;;s16;s27;s23;s17s18s29;s20d22;d21s22;d23;s23;s19s25;s21s26;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:2.8187,-2.1051,0;6.221,3.7487,0;2.3187,-1.2391,0;3.8187,-2.1109,0;6.721,2.8827,0;5.221,3.7545,0;2.8238,-.37,0;4.3238,-1.2418,0;6.2159,2.0136,0;4.7159,2.8855,0;7.7839,-2.5124,0;8.6558,-1.0124,0;8.653,-3.0175,0;9.5248,-1.5175,0;;7.7897,-1.5124,0;3.8289,-.367,0;5.2108,2.0106,0;9.5279,-2.5226,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9693,1.8647,0;-.8675,1.5026,0;10.3896,-4.0251,0;.0014,-1.9976,0;6.9252,-1.0099,0;6.0606,-.5074,0;3.4668,1.0001,0;4.3314,.4976,0;.8674,1.5126,0;1.7348,0,0;4.9693,1.8618,0;3.4718,2.7321,0;10.3924,-3.0251,0;.8674,-1.4976,0;2.6023,1.5026,0;5.196,-.0049,0;2.5674,-2.5374,0;6.4723,4.181,0;1.8187,-1.2384,0;4.0668,-2.545,0;7.221,2.882,0;4.9729,4.1886,0;2.5738,.063,0;4.8238,-1.2448,0;6.466,1.5806,0;4.2159,2.8884,0;7.3498,-2.7605,0;8.6565,-.5124,0;8.6501,-3.5175,0;9.9578,-1.2675,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;9.8896,-4.0237,0;10.8896,-4.0266,0;10.3881,-4.5251,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;7.1764,-.5776,0;6.6739,-1.4422,0;6.3118,-.0751,0;5.8093,-.9397,0;3.2156,.5678,0;2.9719,2.7336,0;
Duplicates	CHEMBL102307_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102307_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102307_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102307_s0.sdf