CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102405_s0 (2552)

Formula C₃₁H₃₂N₂O₆

MW 528.6

InChIKey CLSJNXXMIVKULC-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 74

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 4.99

logP 5.1457

PSA 100

MR 146.869

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.50927

PM7_Total_Energy_ev -6381.71081

PM7_Electronic_Energy_ev -66765.49416

PM7_Dipole_Debye 6.3713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 495.86

PM7_COSMO_Volue_cubic_ang 644.75

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.4448428580031316

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

SMILES c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCc4ccc(c(c4)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CCOC([C@@H](C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1

InChI 1/C31H32N2O6/c1-21-19-22(2)33-30(32-21)39-28(29(34)35)31(24-11-7-5-8-12-24,25-13-9-6-10-14-25)38-18-17-23-15-16-26(36-3)27(20-23)37-4/h5-16,19-20,28H,17-18H2,1-4H3,(H,34,35)/f/h34H

InChI_3D 1S/C31H32N2O6/c1-21-19-22(2)33-30(32-21)39-28(29(34)35)31(24-11-7-5-8-12-24,25-13-9-6-10-14-25)38-18-17-23-15-16-26(36-3)27(20-23)37-4/h5-16,19-20,28H,17-18H2,1-4H3,(H,34,35)/t28-/m1/s1

AuxInfo 1/1/N:24,25,26,27,1,2,3,4,5,6,7,8,9,10,11,12,28,29,14,13,20,21,17,15,16,18,19,30,23,22,31,32,33,34,35,36,37,39,38/E:(1,2)(5,6)(7,8,9,10)(11,12,13,14)(21,22)(24,25)(32,33)(34,35)/F:24,25,26,27,1,2,3,4,5,6,7,8,9,10,11,12,28,29,14,13,20,21,17,15,16,18,19,30,23,22,31,32,33,35,34,36,37,39,38/E:(1,2)(5,6)(7,8,9,10)(11,12,13,14)(21,22)(24,25)(32,33)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s12;s13d18;d14;s14;;;s20;s21;;;s17;s28;s23;s15s16s30;s20d22;d21s22;d23;s23;s18s26;s19s27;s22s30;s29s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;/rC:4.2666,6.6332,0;4.2449,-.8876,0;3.3977,6.1382,0;5.1327,6.1332,0;5.1138,-.3926,0;3.3788,-.3876,0;3.3948,5.133,0;5.1298,5.128,0;5.1167,.6126,0;3.3817,.6176,0;8.7595,3.7251,0;9.7595,3.7266,0;8.7571,1.99,0;;4.2608,4.6228,0;4.2507,1.1228,0;8.2557,2.8613,0;10.2609,2.8553,0;9.7622,1.9826,0;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;11.7596,3.7236,0;9.7597,.2506,0;7.2557,2.8642,0;6.2557,2.867,0;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;11.2609,2.8569,0;10.261,1.1159,0;3.2529,1.8757,0;5.2557,2.8699,0;4.2681,7.1332,0;4.2434,-1.3876,0;2.9658,6.3901,0;5.5661,6.3826,0;5.5457,-.6444,0;2.9455,-.6369,0;2.9603,4.8856,0;5.5628,4.878,0;5.5512,.8601,0;2.9487,.8676,0;8.5101,4.1585,0;10.0095,4.1596,0;8.5052,1.5581,0;-.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;11.3262,3.973,0;12.193,3.4743,0;12.0089,4.157,0;9.3271,.5012,0;10.1924,0,0;9.5091,-.1821,0;7.2543,2.3642,0;7.2572,3.3642,0;6.2543,2.367,0;6.2572,3.367,0;3.2572,3.3757,0;1.2583,3.7475,0;

Duplicates CHEMBL102405_s0;CHEMBL316735

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102405_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102405_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102405_s0.sdf

Formula	C₃₁H₃₂N₂O₆
MW	528.6
InChIKey	CLSJNXXMIVKULC-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	74
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	4.99
logP	5.1457
PSA	100
MR	146.869
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.50927
PM7_Total_Energy_ev	-6381.71081
PM7_Electronic_Energy_ev	-66765.49416
PM7_Dipole_Debye	6.3713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	495.86
PM7_COSMO_Volue_cubic_ang	644.75
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.4448428580031316
OPENEYE_Name	(2~{S})-3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-propanoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CCOC([C@@H](C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1
InChI	1/C31H32N2O6/c1-21-19-22(2)33-30(32-21)39-28(29(34)35)31(24-11-7-5-8-12-24,25-13-9-6-10-14-25)38-18-17-23-15-16-26(36-3)27(20-23)37-4/h5-16,19-20,28H,17-18H2,1-4H3,(H,34,35)/f/h34H
InChI_3D	1S/C31H32N2O6/c1-21-19-22(2)33-30(32-21)39-28(29(34)35)31(24-11-7-5-8-12-24,25-13-9-6-10-14-25)38-18-17-23-15-16-26(36-3)27(20-23)37-4/h5-16,19-20,28H,17-18H2,1-4H3,(H,34,35)/t28-/m1/s1
AuxInfo	1/1/N:24,25,26,27,1,2,3,4,5,6,7,8,9,10,11,12,28,29,14,13,20,21,17,15,16,18,19,30,23,22,31,32,33,34,35,36,37,39,38/E:(1,2)(5,6)(7,8,9,10)(11,12,13,14)(21,22)(24,25)(32,33)(34,35)/F:24,25,26,27,1,2,3,4,5,6,7,8,9,10,11,12,28,29,14,13,20,21,17,15,16,18,19,30,23,22,31,32,33,35,34,36,37,39,38/E:(1,2)(5,6)(7,8,9,10)(11,12,13,14)(21,22)(24,25)(32,33)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;d9s10;s11d13;s12;s13d18;d14;s14;;;s20;s21;;;s17;s28;s23;s15s16s30;s20d22;d21s22;d23;s23;s18s26;s19s27;s22s30;s29s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;/rC:4.2666,6.6332,0;4.2449,-.8876,0;3.3977,6.1382,0;5.1327,6.1332,0;5.1138,-.3926,0;3.3788,-.3876,0;3.3948,5.133,0;5.1298,5.128,0;5.1167,.6126,0;3.3817,.6176,0;8.7595,3.7251,0;9.7595,3.7266,0;8.7571,1.99,0;;4.2608,4.6228,0;4.2507,1.1228,0;8.2557,2.8613,0;10.2609,2.8553,0;9.7622,1.9826,0;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;11.7596,3.7236,0;9.7597,.2506,0;7.2557,2.8642,0;6.2557,2.867,0;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;11.2609,2.8569,0;10.261,1.1159,0;3.2529,1.8757,0;5.2557,2.8699,0;4.2681,7.1332,0;4.2434,-1.3876,0;2.9658,6.3901,0;5.5661,6.3826,0;5.5457,-.6444,0;2.9455,-.6369,0;2.9603,4.8856,0;5.5628,4.878,0;5.5512,.8601,0;2.9487,.8676,0;8.5101,4.1585,0;10.0095,4.1596,0;8.5052,1.5581,0;-.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;11.3262,3.973,0;12.193,3.4743,0;12.0089,4.157,0;9.3271,.5012,0;10.1924,0,0;9.5091,-.1821,0;7.2543,2.3642,0;7.2572,3.3642,0;6.2543,2.367,0;6.2572,3.367,0;3.2572,3.3757,0;1.2583,3.7475,0;
Duplicates	CHEMBL102405_s0;CHEMBL316735
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102405_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102405_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102405_s0.sdf