CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103190_s0 (3298)

Formula C₃₁H₃₂N₂O₄

MW 496.6

InChIKey OCZIRSIFHBBDKN-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 4

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 5.85

logP 5.827

PSA 81.54

MR 143.658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.78044

PM7_Total_Energy_ev -5792.261

PM7_Electronic_Energy_ev -58977.57723

PM7_Dipole_Debye 4.39548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 487.54

PM7_COSMO_Volue_cubic_ang 619.91

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 2.5491998420221167

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

SMILES c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCCc4ccc(cc4)C

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

InChI 1/C31H32N2O4/c1-22-16-18-25(19-17-22)11-10-20-36-31(26-12-6-4-7-13-26,27-14-8-5-9-15-27)28(29(34)35)37-30-32-23(2)21-24(3)33-30/h4-9,12-19,21,28H,10-11,20H2,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C31H32N2O4/c1-22-16-18-25(19-17-22)11-10-20-36-31(26-12-6-4-7-13-26,27-14-8-5-9-15-27)28(29(34)35)37-30-32-23(2)21-24(3)33-30/h4-9,12-19,21,28H,10-11,20H2,1-3H3,(H,34,35)/t28-/m1/s1

AuxInfo 1/1/N:24,25,26,1,2,3,4,5,6,28,27,7,8,9,10,11,12,13,14,29,15,16,20,21,17,18,19,30,23,22,31,32,33,34,35,37,36/E:(2,3)(4,5)(6,7,8,9)(12,13,14,15)(16,17)(18,19)(23,24)(26,27)(32,33)(34,35)/F:24,25,26,1,2,3,4,5,6,28,27,7,8,9,10,11,12,13,14,29,15,16,20,21,17,18,19,30,23,22,31,32,33,35,34,37,36/E:(2,3)(4,5)(6,7,8,9)(12,13,14,15)(16,17)(18,19)(23,24)(26,27)(32,33)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;s13d14;d7s8;d9s10;d15;s15;;;s16;s20;s21;s17;s27;s28;s23;s18s19s30;s20d22;d21s22;d23;s23;s22s30;s29s31;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;s29;s30;s35;/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;3.3694,-3.6375,0;5.1044,-3.6426,0;3.3723,-2.6323,0;5.1073,-2.6374,0;;4.2355,-4.1375,0;4.2413,-2.1272,0;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;4.2326,-5.1375,0;-.8675,1.5026,0;.8674,-1.4976,0;4.2442,-1.1272,0;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;2.9361,-3.8869,0;5.5364,-3.8944,0;2.9393,-2.3824,0;5.5418,-2.3899,0;-.4327,-.2506,0;4.7326,-5.139,0;3.7326,-5.1361,0;4.2312,-5.6375,0;-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;3.7442,-1.1257,0;4.7442,-1.1286,0;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 CHEMBL103190_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103190_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103190_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103190_s0.sdf

Formula	C₃₁H₃₂N₂O₄
MW	496.6
InChIKey	OCZIRSIFHBBDKN-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	4
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	5.85
logP	5.827
PSA	81.54
MR	143.658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.78044
PM7_Total_Energy_ev	-5792.261
PM7_Electronic_Energy_ev	-58977.57723
PM7_Dipole_Debye	4.39548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	487.54
PM7_COSMO_Volue_cubic_ang	619.91
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	2.5491998420221167
OPENEYE_Name	(2~{S})-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-3-[3-(p-tolyl)propoxy]propanoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCCc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)CCCOC([C@@H](C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1
InChI	1/C31H32N2O4/c1-22-16-18-25(19-17-22)11-10-20-36-31(26-12-6-4-7-13-26,27-14-8-5-9-15-27)28(29(34)35)37-30-32-23(2)21-24(3)33-30/h4-9,12-19,21,28H,10-11,20H2,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C31H32N2O4/c1-22-16-18-25(19-17-22)11-10-20-36-31(26-12-6-4-7-13-26,27-14-8-5-9-15-27)28(29(34)35)37-30-32-23(2)21-24(3)33-30/h4-9,12-19,21,28H,10-11,20H2,1-3H3,(H,34,35)/t28-/m1/s1
AuxInfo	1/1/N:24,25,26,1,2,3,4,5,6,28,27,7,8,9,10,11,12,13,14,29,15,16,20,21,17,18,19,30,23,22,31,32,33,34,35,37,36/E:(2,3)(4,5)(6,7,8,9)(12,13,14,15)(16,17)(18,19)(23,24)(26,27)(32,33)(34,35)/F:24,25,26,1,2,3,4,5,6,28,27,7,8,9,10,11,12,13,14,29,15,16,20,21,17,18,19,30,23,22,31,32,33,35,34,37,36/E:(2,3)(4,5)(6,7,8,9)(12,13,14,15)(16,17)(18,19)(23,24)(26,27)(32,33)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;s11d12;s13d14;d7s8;d9s10;d15;s15;;;s16;s20;s21;s17;s27;s28;s23;s18s19s30;s20d22;d21s22;d23;s23;s22s30;s29s31;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;s29;s30;s35;/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;3.3694,-3.6375,0;5.1044,-3.6426,0;3.3723,-2.6323,0;5.1073,-2.6374,0;;4.2355,-4.1375,0;4.2413,-2.1272,0;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;4.2326,-5.1375,0;-.8675,1.5026,0;.8674,-1.4976,0;4.2442,-1.1272,0;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;2.9361,-3.8869,0;5.5364,-3.8944,0;2.9393,-2.3824,0;5.5418,-2.3899,0;-.4327,-.2506,0;4.7326,-5.139,0;3.7326,-5.1361,0;4.2312,-5.6375,0;-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;3.7442,-1.1257,0;4.7442,-1.1286,0;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	CHEMBL103190_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103190_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103190_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103190_s0.sdf