CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100954_s0 (1006)

Formula C₃₀H₃₀N₂O₄

MW 482.58

InChIKey VJGDGBUWSOZGFC-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.4369

PSA 81.54

MR 138.851

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.08367

PM7_Total_Energy_ev -5642.29018

PM7_Electronic_Energy_ev -56744.13053

PM7_Dipole_Debye 4.18786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 470.57

PM7_COSMO_Volue_cubic_ang 602.57

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 2.5396372038457136

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

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

Canonical_SMILES Cc1ccc(cc1)CCOC([C@@H](C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1

InChI 1/C30H30N2O4/c1-21-14-16-24(17-15-21)18-19-35-30(25-10-6-4-7-11-25,26-12-8-5-9-13-26)27(28(33)34)36-29-31-22(2)20-23(3)32-29/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H30N2O4/c1-21-14-16-24(17-15-21)18-19-35-30(25-10-6-4-7-11-25,26-12-8-5-9-13-26)27(28(33)34)36-29-31-22(2)20-23(3)32-29/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)/t27-/m1/s1

AuxInfo 1/1/N:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,15,16,20,21,17,18,19,29,23,22,30,31,32,33,34,36,35/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(22,23)(25,26)(31,32)(33,34)/F:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,15,16,20,21,17,18,19,29,23,22,30,31,32,34,33,36,35/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(22,23)(25,26)(31,32)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;s13d14;d7s8;d9s10;d15;s15;;;s16;s20;s21;s17;s27;s23;s18s19s29;s20d22;d21s22;d23;s23;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: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;3.3723,-2.6375,0;5.1073,-2.6426,0;3.3752,-1.6324,0;5.1102,-1.6374,0;;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;2.2558,2.8786,0;4.2355,-4.1375,0;-.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;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;2.939,-2.8869,0;5.5392,-2.8944,0;2.9422,-1.3824,0;5.5447,-1.3899,0;-.4327,-.2506,0;4.7355,-4.139,0;3.7355,-4.1361,0;4.234,-4.6375,0;-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;3.7471,-.1257,0;4.7471,-.1286,0;3.75,.8743,0;4.75,.8714,0;3.2572,3.3757,0;1.2583,3.7475,0;

Duplicates CHEMBL100954_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100954_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100954_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100954_s0.sdf

Formula	C₃₀H₃₀N₂O₄
MW	482.58
InChIKey	VJGDGBUWSOZGFC-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.4369
PSA	81.54
MR	138.851
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.08367
PM7_Total_Energy_ev	-5642.29018
PM7_Electronic_Energy_ev	-56744.13053
PM7_Dipole_Debye	4.18786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	470.57
PM7_COSMO_Volue_cubic_ang	602.57
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	2.5396372038457136
OPENEYE_Name	(2~{S})-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-3-[2-(p-tolyl)ethoxy]propanoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)CCOC([C@@H](C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1
InChI	1/C30H30N2O4/c1-21-14-16-24(17-15-21)18-19-35-30(25-10-6-4-7-11-25,26-12-8-5-9-13-26)27(28(33)34)36-29-31-22(2)20-23(3)32-29/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H30N2O4/c1-21-14-16-24(17-15-21)18-19-35-30(25-10-6-4-7-11-25,26-12-8-5-9-13-26)27(28(33)34)36-29-31-22(2)20-23(3)32-29/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)/t27-/m1/s1
AuxInfo	1/1/N:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,15,16,20,21,17,18,19,29,23,22,30,31,32,33,34,36,35/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(22,23)(25,26)(31,32)(33,34)/F:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,15,16,20,21,17,18,19,29,23,22,30,31,32,34,33,36,35/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(22,23)(25,26)(31,32)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;s13d14;d7s8;d9s10;d15;s15;;;s16;s20;s21;s17;s27;s23;s18s19s29;s20d22;d21s22;d23;s23;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: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;3.3723,-2.6375,0;5.1073,-2.6426,0;3.3752,-1.6324,0;5.1102,-1.6374,0;;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;2.2558,2.8786,0;4.2355,-4.1375,0;-.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;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;2.939,-2.8869,0;5.5392,-2.8944,0;2.9422,-1.3824,0;5.5447,-1.3899,0;-.4327,-.2506,0;4.7355,-4.139,0;3.7355,-4.1361,0;4.234,-4.6375,0;-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;3.7471,-.1257,0;4.7471,-.1286,0;3.75,.8743,0;4.75,.8714,0;3.2572,3.3757,0;1.2583,3.7475,0;
Duplicates	CHEMBL100954_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100954_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100954_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100954_s0.sdf