CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103201_s0 (3309)

Formula C₃₂H₃₄N₂O₇

MW 558.63

InChIKey WZCUCQGZYXGPHF-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.07

logP 5.1543

PSA 109.23

MR 153.361

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.7253

PM7_Total_Energy_ev -6826.49245

PM7_Electronic_Energy_ev -72531.24414

PM7_Dipole_Debye 3.87123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 512.23

PM7_COSMO_Volue_cubic_ang 685.31

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -4.5785

PM7_Electronigativity_ev 4.5785

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 2.4952579752410426

OPENEYE_Name (2~{S})-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]propanoic acid

SMILES c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCc4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc(CCOC([C@@H](C(=O)O)Oc2nc(C)cc(n2)C)(c2ccccc2)c2ccccc2)cc(c1OC)OC

InChI 1/C32H34N2O7/c1-21-18-22(2)34-31(33-21)41-29(30(35)36)32(24-12-8-6-9-13-24,25-14-10-7-11-15-25)40-17-16-23-19-26(37-3)28(39-5)27(20-23)38-4/h6-15,18-20,29H,16-17H2,1-5H3,(H,35,36)/f/h35H

InChI_3D 1S/C32H34N2O7/c1-21-18-22(2)34-31(33-21)41-29(30(35)36)32(24-12-8-6-9-13-24,25-14-10-7-11-15-25)40-17-16-23-19-26(37-3)28(39-5)27(20-23)38-4/h6-15,18-20,29H,16-17H2,1-5H3,(H,35,36)/t29-/m1/s1

AuxInfo 1/1/N:24,25,26,27,28,1,2,3,4,5,6,7,8,9,10,29,30,13,11,12,20,21,16,14,15,17,18,19,31,23,22,32,33,34,35,36,37,38,39,41,40/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15)(19,20)(21,22)(24,25)(26,27)(33,34)(35,36)(37,38)/F:24,25,26,27,28,1,2,3,4,5,6,7,8,9,10,29,30,13,11,12,20,21,16,14,15,17,18,19,31,23,22,32,33,34,36,35,37,38,39,41,40/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15)(19,20)(21,22)(24,25)(26,27)(33,34)(37,38)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12;s11;d12;d17s18;d13;s13;;;s20;s21;;;;s16;s29;s23;s14s15s31;s20d22;d21s22;d23;s23;s17s26;s18s27;s19s28;s22s31;s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s36;/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;;6.133,1.3584,0;3.1069,3.1172,0;6.6299,5.6961,0;8.1351,6.5594,0;6.635,7.4312,0;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;9.63,5.6846,0;5.135,8.2972,0;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;9.1351,6.5535,0;6.135,8.2972,0;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;-.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;9.1955,5.4371,0;10.0645,5.9321,0;9.8775,5.2501,0;5.135,7.7972,0;5.1349,8.7972,0;4.635,8.2971,0;9.1412,7.7959,0;9.1441,8.7959,0;9.6427,8.2945,0;6.5597,4.5803,0;5.6952,5.0828,0;6.0572,3.7157,0;5.1927,4.2182,0;4.5497,1.122,0;3.8612,-.7911,0;

Duplicates CHEMBL103201_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103201_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103201_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103201_s0.sdf

Formula	C₃₂H₃₄N₂O₇
MW	558.63
InChIKey	WZCUCQGZYXGPHF-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.07
logP	5.1543
PSA	109.23
MR	153.361
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.7253
PM7_Total_Energy_ev	-6826.49245
PM7_Electronic_Energy_ev	-72531.24414
PM7_Dipole_Debye	3.87123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	512.23
PM7_COSMO_Volue_cubic_ang	685.31
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-4.5785
PM7_Electronigativity_ev	4.5785
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	2.4952579752410426
OPENEYE_Name	(2~{S})-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenyl-3-[2-(3,4,5-trimethoxyphenyl)ethoxy]propanoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)Oc3nc(cc(n3)C)C)OCCc4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(CCOC([C@@H](C(=O)O)Oc2nc(C)cc(n2)C)(c2ccccc2)c2ccccc2)cc(c1OC)OC
InChI	1/C32H34N2O7/c1-21-18-22(2)34-31(33-21)41-29(30(35)36)32(24-12-8-6-9-13-24,25-14-10-7-11-15-25)40-17-16-23-19-26(37-3)28(39-5)27(20-23)38-4/h6-15,18-20,29H,16-17H2,1-5H3,(H,35,36)/f/h35H
InChI_3D	1S/C32H34N2O7/c1-21-18-22(2)34-31(33-21)41-29(30(35)36)32(24-12-8-6-9-13-24,25-14-10-7-11-15-25)40-17-16-23-19-26(37-3)28(39-5)27(20-23)38-4/h6-15,18-20,29H,16-17H2,1-5H3,(H,35,36)/t29-/m1/s1
AuxInfo	1/1/N:24,25,26,27,28,1,2,3,4,5,6,7,8,9,10,29,30,13,11,12,20,21,16,14,15,17,18,19,31,23,22,32,33,34,35,36,37,38,39,41,40/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15)(19,20)(21,22)(24,25)(26,27)(33,34)(35,36)(37,38)/F:24,25,26,27,28,1,2,3,4,5,6,7,8,9,10,29,30,13,11,12,20,21,16,14,15,17,18,19,31,23,22,32,33,34,36,35,37,38,39,41,40/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15)(19,20)(21,22)(24,25)(26,27)(33,34)(37,38)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12;s11;d12;d17s18;d13;s13;;;s20;s21;;;;s16;s29;s23;s14s15s31;s20d22;d21s22;d23;s23;s17s26;s18s27;s19s28;s22s31;s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s36;/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;;6.133,1.3584,0;3.1069,3.1172,0;6.6299,5.6961,0;8.1351,6.5594,0;6.635,7.4312,0;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;9.63,5.6846,0;5.135,8.2972,0;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;9.1351,6.5535,0;6.135,8.2972,0;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;-.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;9.1955,5.4371,0;10.0645,5.9321,0;9.8775,5.2501,0;5.135,7.7972,0;5.1349,8.7972,0;4.635,8.2971,0;9.1412,7.7959,0;9.1441,8.7959,0;9.6427,8.2945,0;6.5597,4.5803,0;5.6952,5.0828,0;6.0572,3.7157,0;5.1927,4.2182,0;4.5497,1.122,0;3.8612,-.7911,0;
Duplicates	CHEMBL103201_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103201_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103201_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103201_s0.sdf