CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107101 (7546)

Formula C₃₇H₄₅NO₁₁

MW 679.76

InChIKey MXLNAHFRWPMKMU-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.56

logP 5.5328

PSA 139.29

MR 184.972

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.91962

PM7_Total_Energy_ev -8585.14298

PM7_Electronic_Energy_ev -97308.14999

PM7_Dipole_Debye 3.55045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.466

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 657.04

PM7_COSMO_Volue_cubic_ang 828.67

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 8.466

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -4.3455

PM7_Electronigativity_ev 4.3455

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 2.2913930651619947

OPENEYE_Name 2-[3-[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[(2~{S})-1-[(2~{S})-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carbonyl]oxy-propyl]phenoxy]acetic acid

SMILES c1cc(cc(c1)OCC(=O)O)C(CCc2ccc(c(c2)OC)OC)OC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC)C

Canonical_SMILES COc1ccc(cc1OC)CC[C@H](c1cccc(c1)OCC(=O)O)OC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(c(c1)OC)OC)C

InChI 1/C37H45NO11/c1-23(26-20-32(45-4)35(47-6)33(21-26)46-5)36(41)38-17-8-7-12-28(38)37(42)49-29(25-10-9-11-27(19-25)48-22-34(39)40)15-13-24-14-16-30(43-2)31(18-24)44-3/h9-11,14,16,18-21,23,28-29H,7-8,12-13,15,17,22H2,1-6H3,(H,39,40)/f/h39H

InChI_3D 1S/C37H45NO11/c1-23(26-20-32(45-4)35(47-6)33(21-26)46-5)36(41)38-17-8-7-12-28(38)37(42)49-29(25-10-9-11-27(19-25)48-22-34(39)40)15-13-24-14-16-30(43-2)31(18-24)44-3/h9-11,14,16,18-21,23,28-29H,7-8,12-13,15,17,22H2,1-6H3,(H,39,40)/t23-,28-,29+/m0/s1

AuxInfo 1/1/N:27,28,29,30,31,32,22,23,1,2,4,24,33,3,35,5,25,6,7,8,9,34,36,10,11,12,13,26,37,14,15,16,17,21,18,20,19,38,41,42,40,39,43,44,45,46,47,48,49/E:(4,5)(20,21)(32,33)(39,40)(45,46)/F:27,28,29,30,31,32,22,23,1,2,4,24,33,3,35,5,25,6,7,8,9,34,36,10,11,12,13,26,37,14,15,16,17,21,18,20,19,38,42,41,40,39,43,44,45,46,47,48,49/E:(4,5)(20,21)(32,33)(45,46)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s3d6;s2d7;d8s9;d4s7;s5;s6d14;s8;d9;d16s17;;;;;s22;s22;s23;s19s24;;;;;;;s10;s21;s33;s12s20s27;s11s35;s20s25s26;d19;d20;d21;s21;s14s28;s15s29;s16s30;s17s31;s18s32;s13s34;s19s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s42;/rC:2.8524,6.9006,0;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;-2.3787,6.1354,0;-3.2462,4.6329,0;5.3594,2.512,0;3.1494,5.1912,0;-2.3816,5.1354,0;4.4915,6.305,0;7.241,1.8189,0;7.0776,2.8107,0;-3.2492,6.638,0;-4.1167,5.1355,0;-4.1226,6.1406,0;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;-1.366,3.3944,0;8.3432,.4829,0;8.785,3.1023,0;-2.3787,8.1355,0;-4.9783,3.6329,0;-4.9887,7.6406,0;4.4211,2.8577,0;5.821,7.415,0;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;-3.2462,7.638,0;-4.9812,4.6329,0;-4.9887,6.6406,0;5.4767,6.4762,0;2.1987,2.6108,0;2.5314,7.284,0;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;-1.9453,6.3848,0;-3.2454,4.1329,0;.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;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;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;-2.13,7.7017,0;-2.6275,8.5692,0;-1.945,8.3842,0;-4.4783,3.6344,0;-5.4783,3.6314,0;-4.9768,3.1329,0;-5.4887,7.6406,0;-4.4887,7.6406,0;-4.9887,8.1406,0;4.2482,2.3886,0;4.5939,3.3269,0;6.2905,7.2428,0;5.3516,7.5872,0;3.6556,3.6726,0;3.3099,2.7343,0;-.616,4.6934,0;2.0752,3.722,0;5.6967,9.5909,0;

Duplicates CHEMBL107101

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107101.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107101.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107101.sdf

Formula	C₃₇H₄₅NO₁₁
MW	679.76
InChIKey	MXLNAHFRWPMKMU-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.56
logP	5.5328
PSA	139.29
MR	184.972
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.91962
PM7_Total_Energy_ev	-8585.14298
PM7_Electronic_Energy_ev	-97308.14999
PM7_Dipole_Debye	3.55045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.466
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	657.04
PM7_COSMO_Volue_cubic_ang	828.67
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	8.466
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-4.3455
PM7_Electronigativity_ev	4.3455
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	2.2913930651619947
OPENEYE_Name	2-[3-[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[(2~{S})-1-[(2~{S})-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carbonyl]oxy-propyl]phenoxy]acetic acid
SMILES	c1cc(cc(c1)OCC(=O)O)C(CCc2ccc(c(c2)OC)OC)OC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC)C
Canonical_SMILES	COc1ccc(cc1OC)CC[C@H](c1cccc(c1)OCC(=O)O)OC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(c(c1)OC)OC)C
InChI	1/C37H45NO11/c1-23(26-20-32(45-4)35(47-6)33(21-26)46-5)36(41)38-17-8-7-12-28(38)37(42)49-29(25-10-9-11-27(19-25)48-22-34(39)40)15-13-24-14-16-30(43-2)31(18-24)44-3/h9-11,14,16,18-21,23,28-29H,7-8,12-13,15,17,22H2,1-6H3,(H,39,40)/f/h39H
InChI_3D	1S/C37H45NO11/c1-23(26-20-32(45-4)35(47-6)33(21-26)46-5)36(41)38-17-8-7-12-28(38)37(42)49-29(25-10-9-11-27(19-25)48-22-34(39)40)15-13-24-14-16-30(43-2)31(18-24)44-3/h9-11,14,16,18-21,23,28-29H,7-8,12-13,15,17,22H2,1-6H3,(H,39,40)/t23-,28-,29+/m0/s1
AuxInfo	1/1/N:27,28,29,30,31,32,22,23,1,2,4,24,33,3,35,5,25,6,7,8,9,34,36,10,11,12,13,26,37,14,15,16,17,21,18,20,19,38,41,42,40,39,43,44,45,46,47,48,49/E:(4,5)(20,21)(32,33)(39,40)(45,46)/F:27,28,29,30,31,32,22,23,1,2,4,24,33,3,35,5,25,6,7,8,9,34,36,10,11,12,13,26,37,14,15,16,17,21,18,20,19,38,42,41,40,39,43,44,45,46,47,48,49/E:(4,5)(20,21)(32,33)(45,46)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s3d6;s2d7;d8s9;d4s7;s5;s6d14;s8;d9;d16s17;;;;;s22;s22;s23;s19s24;;;;;;;s10;s21;s33;s12s20s27;s11s35;s20s25s26;d19;d20;d21;s21;s14s28;s15s29;s16s30;s17s31;s18s32;s13s34;s19s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s42;/rC:2.8524,6.9006,0;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;-2.3787,6.1354,0;-3.2462,4.6329,0;5.3594,2.512,0;3.1494,5.1912,0;-2.3816,5.1354,0;4.4915,6.305,0;7.241,1.8189,0;7.0776,2.8107,0;-3.2492,6.638,0;-4.1167,5.1355,0;-4.1226,6.1406,0;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;-1.366,3.3944,0;8.3432,.4829,0;8.785,3.1023,0;-2.3787,8.1355,0;-4.9783,3.6329,0;-4.9887,7.6406,0;4.4211,2.8577,0;5.821,7.415,0;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;-3.2462,7.638,0;-4.9812,4.6329,0;-4.9887,6.6406,0;5.4767,6.4762,0;2.1987,2.6108,0;2.5314,7.284,0;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;-1.9453,6.3848,0;-3.2454,4.1329,0;.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;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;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;-2.13,7.7017,0;-2.6275,8.5692,0;-1.945,8.3842,0;-4.4783,3.6344,0;-5.4783,3.6314,0;-4.9768,3.1329,0;-5.4887,7.6406,0;-4.4887,7.6406,0;-4.9887,8.1406,0;4.2482,2.3886,0;4.5939,3.3269,0;6.2905,7.2428,0;5.3516,7.5872,0;3.6556,3.6726,0;3.3099,2.7343,0;-.616,4.6934,0;2.0752,3.722,0;5.6967,9.5909,0;
Duplicates	CHEMBL107101
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107101.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107101.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107101.sdf