CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108383 (8955)

Formula C₃₅H₄₁NO₈

MW 603.71

InChIKey NDHJVWMMRYNVOM-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.04

logP 5.8971

PSA 111.6

MR 170.303

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.81747

PM7_Total_Energy_ev -7400.60752

PM7_Electronic_Energy_ev -82908.8352

PM7_Dipole_Debye 5.33611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 536.29

PM7_COSMO_Volue_cubic_ang 755.51

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 2.4684881943618415

OPENEYE_Name 2-[3-[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[(2~{S})-1-[(2~{S})-2-phenylbutanoyl]piperidine-2-carbonyl]oxy-propyl]phenoxy]acetic acid

SMILES c1ccc(cc1)C(C(=O)N2CCCCC2C(=O)OC(c3cccc(c3)OCC(=O)O)CCc4ccc(c(c4)OC)OC)CC

Canonical_SMILES CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)O)CCc1ccc(c(c1)OC)OC)c1ccccc1

InChI 1/C35H41NO8/c1-4-28(25-11-6-5-7-12-25)34(39)36-20-9-8-15-29(36)35(40)44-30(26-13-10-14-27(22-26)43-23-33(37)38)18-16-24-17-19-31(41-2)32(21-24)42-3/h5-7,10-14,17,19,21-22,28-30H,4,8-9,15-16,18,20,23H2,1-3H3,(H,37,38)/f/h37H

InChI_3D 1S/C35H41NO8/c1-4-28(25-11-6-5-7-12-25)34(39)36-20-9-8-15-29(36)35(40)44-30(26-13-10-14-27(22-26)43-23-33(37)38)18-16-24-17-19-31(41-2)32(21-24)42-3/h5-7,10-14,17,19,21-22,28-30H,4,8-9,15-16,18,20,23H2,1-3H3,(H,37,38)/t28-,29-,30+/m0/s1

AuxInfo 1/1/N:27,28,29,32,1,2,3,22,23,4,5,6,7,9,24,30,8,33,10,25,11,12,31,14,13,15,16,34,26,35,17,18,21,20,19,36,39,40,38,37,41,42,43,44/E:(6,7)(11,12)(37,38)/F:27,28,29,32,1,2,3,22,23,4,5,6,7,9,24,30,8,33,10,25,11,12,31,14,13,15,16,34,26,35,17,18,21,20,19,36,40,39,38,37,41,42,43,44/E:(6,7)(11,12)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;;d5s6;s8d11;s7d12;d9s12;s10;s11d17;;;;;s22;s22;s23;s19s24;;;;s14;s21;s27;s30;s13s20s32;s15s33;s20s25s26;d19;d20;d21;s21;s17s28;s18s29;s16s31;s19s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s40;/rC:-4.1226,6.1406,0;-3.258,6.6431,0;-4.1255,5.1406,0;2.8524,6.9006,0;-2.3875,6.1405,0;-3.255,4.638,0;2.5107,5.9608,0;5.5306,1.5267,0;3.8427,7.0727,0;6.4675,1.1769,0;6.1329,3.154,0;4.1398,5.3633,0;-2.3816,5.1354,0;5.3594,2.512,0;3.1494,5.1912,0;4.4915,6.305,0;7.241,1.8189,0;7.0776,2.8107,0;1.2132,2.441,0;0,3.7604,0;6.1654,8.3538,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.134,5.9925,0;8.3432,.4829,0;8.785,3.1023,0;4.4211,2.8577,0;5.821,7.415,0;-.366,5.1264,0;3.4828,3.2034,0;-.866,4.2604,0;2.5444,3.5492,0;0,2.0104,0;.5734,3.2096,0;.866,4.2604,0;7.1506,8.525,0;5.5245,9.1215,0;8.1778,1.4691,0;7.8471,3.4493,0;5.4767,6.4762,0;2.1987,2.6108,0;-4.5556,6.3906,0;-3.2588,7.1431,0;-4.5589,4.8912,0;2.5314,7.284,0;-1.9552,6.3918,0;-3.2565,4.138,0;2.0181,5.8752,0;5.1459,1.2074,0;4.0135,7.5427,0;6.551,.684,0;6.0473,3.6466,0;4.4591,4.9786,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.299,6.2425,0;.384,6.4255,0;.567,5.7425,0;7.8501,.4001,0;8.8363,.5656,0;8.426,-.0103,0;8.9585,3.5712,0;8.6114,2.6334,0;9.2539,2.9287,0;4.2482,2.3886,0;4.5939,3.3269,0;6.2905,7.2428,0;5.3516,7.5872,0;.067,4.8764,0;-.799,5.3764,0;3.6556,3.6726,0;3.3099,2.7343,0;-1.116,3.8274,0;2.0752,3.722,0;5.6967,9.5909,0;

Duplicates CHEMBL108383;CHEMBL276303_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108383.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108383.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108383.sdf

Formula	C₃₅H₄₁NO₈
MW	603.71
InChIKey	NDHJVWMMRYNVOM-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.04
logP	5.8971
PSA	111.6
MR	170.303
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.81747
PM7_Total_Energy_ev	-7400.60752
PM7_Electronic_Energy_ev	-82908.8352
PM7_Dipole_Debye	5.33611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	536.29
PM7_COSMO_Volue_cubic_ang	755.51
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	2.4684881943618415
OPENEYE_Name	2-[3-[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[(2~{S})-1-[(2~{S})-2-phenylbutanoyl]piperidine-2-carbonyl]oxy-propyl]phenoxy]acetic acid
SMILES	c1ccc(cc1)C(C(=O)N2CCCCC2C(=O)OC(c3cccc(c3)OCC(=O)O)CCc4ccc(c(c4)OC)OC)CC
Canonical_SMILES	CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)O)CCc1ccc(c(c1)OC)OC)c1ccccc1
InChI	1/C35H41NO8/c1-4-28(25-11-6-5-7-12-25)34(39)36-20-9-8-15-29(36)35(40)44-30(26-13-10-14-27(22-26)43-23-33(37)38)18-16-24-17-19-31(41-2)32(21-24)42-3/h5-7,10-14,17,19,21-22,28-30H,4,8-9,15-16,18,20,23H2,1-3H3,(H,37,38)/f/h37H
InChI_3D	1S/C35H41NO8/c1-4-28(25-11-6-5-7-12-25)34(39)36-20-9-8-15-29(36)35(40)44-30(26-13-10-14-27(22-26)43-23-33(37)38)18-16-24-17-19-31(41-2)32(21-24)42-3/h5-7,10-14,17,19,21-22,28-30H,4,8-9,15-16,18,20,23H2,1-3H3,(H,37,38)/t28-,29-,30+/m0/s1
AuxInfo	1/1/N:27,28,29,32,1,2,3,22,23,4,5,6,7,9,24,30,8,33,10,25,11,12,31,14,13,15,16,34,26,35,17,18,21,20,19,36,39,40,38,37,41,42,43,44/E:(6,7)(11,12)(37,38)/F:27,28,29,32,1,2,3,22,23,4,5,6,7,9,24,30,8,33,10,25,11,12,31,14,13,15,16,34,26,35,17,18,21,20,19,36,40,39,38,37,41,42,43,44/E:(6,7)(11,12)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;;d5s6;s8d11;s7d12;d9s12;s10;s11d17;;;;;s22;s22;s23;s19s24;;;;s14;s21;s27;s30;s13s20s32;s15s33;s20s25s26;d19;d20;d21;s21;s17s28;s18s29;s16s31;s19s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s40;/rC:-4.1226,6.1406,0;-3.258,6.6431,0;-4.1255,5.1406,0;2.8524,6.9006,0;-2.3875,6.1405,0;-3.255,4.638,0;2.5107,5.9608,0;5.5306,1.5267,0;3.8427,7.0727,0;6.4675,1.1769,0;6.1329,3.154,0;4.1398,5.3633,0;-2.3816,5.1354,0;5.3594,2.512,0;3.1494,5.1912,0;4.4915,6.305,0;7.241,1.8189,0;7.0776,2.8107,0;1.2132,2.441,0;0,3.7604,0;6.1654,8.3538,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.134,5.9925,0;8.3432,.4829,0;8.785,3.1023,0;4.4211,2.8577,0;5.821,7.415,0;-.366,5.1264,0;3.4828,3.2034,0;-.866,4.2604,0;2.5444,3.5492,0;0,2.0104,0;.5734,3.2096,0;.866,4.2604,0;7.1506,8.525,0;5.5245,9.1215,0;8.1778,1.4691,0;7.8471,3.4493,0;5.4767,6.4762,0;2.1987,2.6108,0;-4.5556,6.3906,0;-3.2588,7.1431,0;-4.5589,4.8912,0;2.5314,7.284,0;-1.9552,6.3918,0;-3.2565,4.138,0;2.0181,5.8752,0;5.1459,1.2074,0;4.0135,7.5427,0;6.551,.684,0;6.0473,3.6466,0;4.4591,4.9786,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.299,6.2425,0;.384,6.4255,0;.567,5.7425,0;7.8501,.4001,0;8.8363,.5656,0;8.426,-.0103,0;8.9585,3.5712,0;8.6114,2.6334,0;9.2539,2.9287,0;4.2482,2.3886,0;4.5939,3.3269,0;6.2905,7.2428,0;5.3516,7.5872,0;.067,4.8764,0;-.799,5.3764,0;3.6556,3.6726,0;3.3099,2.7343,0;-1.116,3.8274,0;2.0752,3.722,0;5.6967,9.5909,0;
Duplicates	CHEMBL108383;CHEMBL276303_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108383.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108383.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108383.sdf