CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109736_p0 (10477)

Formula C₂₆H₃₂N₂O₅

MW 452.55

InChIKey ADJHJKMXYNCUIT-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 3.2777

PSA 79.31

MR 129.366

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.55164

PM7_Total_Energy_ev -5473.98835

PM7_Electronic_Energy_ev -51209.60617

PM7_Dipole_Debye 4.55664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev 0.221

PM7_COSMO_Area_square_ang 468.79

PM7_COSMO_Volue_cubic_ang 557.7

PM7_Electron_Affinity_ev -0.221

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -4.197

PM7_Electronigativity_ev 4.197

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 1.9935275011317337

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(2,3-dihydrobenzofuran-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxo-ethyl]pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CC(=O)N(C)CCC)CCO2

Canonical_SMILES CCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)CCO2)C

InChI 1/C26H32N2O5/c1-4-12-27(2)23(29)16-28-15-21(18-7-10-22-19(14-18)11-13-33-22)24(26(30)31)25(28)17-5-8-20(32-3)9-6-17/h5-10,14,21,24-25H,4,11-13,15-16H2,1-3H3,(H,30,31)/f/h30H

InChI_3D 1S/C26H32N2O5/c1-4-12-27(2)23(29)16-28-15-21(18-7-10-22-19(14-18)11-13-33-22)24(26(30)31)25(28)17-5-8-20(32-3)9-6-17/h5-10,14,21,24-25H,4,11-13,15-16H2,1-3H3,(H,30,31)/t21-,24-,25+/m1/s1

AuxInfo 1/1/N:21,22,23,25,2,3,1,5,6,4,15,26,17,7,16,24,8,9,10,12,18,11,14,20,19,13,28,27,30,29,32,33,31/E:(5,6)(8,9)(30,31)/F:21,22,23,25,2,3,1,5,6,4,15,26,17,7,16,24,8,9,10,12,18,11,14,20,19,13,28,27,30,32,29,33,31/E:(5,6)(8,9)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;;s10;;s15;s9s16;s8;s13s18s19;;;;s14;s21;s25;s16s19s24;s14s22s26;d13;d14;s11s17;s13;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:-2.3852,.3868,0;3.7191,.826,0;3.0107,-.7578,0;-3.3702,.1838,0;4.6367,.4155,0;3.9283,-1.1682,0;-2.0246,-1.3115,0;2.9108,.2372,0;-1.7124,-.3609,0;-3.002,-1.523,0;-3.6756,-.7744,0;4.7459,-.5837,0;.8172,-1.7403,0;.4977,3.5426,0;-3.5058,-2.395,0;-.3065,.9518,0;-4.4909,-2.1854,0;;1.3133,.9518,0;1.0015,0,0;-.3736,7.0413,0;-1.2343,3.54,0;6.4688,-.4056,0;.4993,2.5426,0;-.3721,6.0413,0;-.3706,5.0413,0;.5008,1.5426,0;-.369,4.0413,0;-.0967,-2.1463,0;1.363,4.0439,0;-4.5957,-1.1838,0;1.6257,-2.3287,0;5.6588,-.992,0;-2.2291,.8618,0;3.667,1.3233,0;2.6052,-1.0504,0;-3.7047,.5555,0;5.0409,.7099,0;3.9782,-1.6657,0;-1.69,-1.683,0;-3.6604,-2.8705,0;-3.0491,-2.5985,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1852,0;-4.5433,-2.6826,0;.0518,-.4973,0;1.5638,1.3845,0;1.4904,-.1047,0;-.8736,7.0405,0;.1264,7.042,0;-.3744,7.5413,0;-.9836,3.1073,0;-1.485,3.9726,0;-1.6669,3.2893,0;6.1756,-.0006,0;6.762,-.8106,0;6.8738,-.1124,0;.9993,2.5434,0;-.0007,2.5418,0;.1279,6.042,0;-.8721,6.0405,0;.1294,5.042,0;-.8706,5.0405,0;1.5731,-2.8259,0;

Duplicates CHEMBL109736_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109736_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109736_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109736_p0.sdf

Formula	C₂₆H₃₂N₂O₅
MW	452.55
InChIKey	ADJHJKMXYNCUIT-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	3.2777
PSA	79.31
MR	129.366
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.55164
PM7_Total_Energy_ev	-5473.98835
PM7_Electronic_Energy_ev	-51209.60617
PM7_Dipole_Debye	4.55664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	0.221
PM7_COSMO_Area_square_ang	468.79
PM7_COSMO_Volue_cubic_ang	557.7
PM7_Electron_Affinity_ev	-0.221
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-4.197
PM7_Electronigativity_ev	4.197
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	1.9935275011317337
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(2,3-dihydrobenzofuran-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxo-ethyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CC(=O)N(C)CCC)CCO2
Canonical_SMILES	CCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)CCO2)C
InChI	1/C26H32N2O5/c1-4-12-27(2)23(29)16-28-15-21(18-7-10-22-19(14-18)11-13-33-22)24(26(30)31)25(28)17-5-8-20(32-3)9-6-17/h5-10,14,21,24-25H,4,11-13,15-16H2,1-3H3,(H,30,31)/f/h30H
InChI_3D	1S/C26H32N2O5/c1-4-12-27(2)23(29)16-28-15-21(18-7-10-22-19(14-18)11-13-33-22)24(26(30)31)25(28)17-5-8-20(32-3)9-6-17/h5-10,14,21,24-25H,4,11-13,15-16H2,1-3H3,(H,30,31)/t21-,24-,25+/m1/s1
AuxInfo	1/1/N:21,22,23,25,2,3,1,5,6,4,15,26,17,7,16,24,8,9,10,12,18,11,14,20,19,13,28,27,30,29,32,33,31/E:(5,6)(8,9)(30,31)/F:21,22,23,25,2,3,1,5,6,4,15,26,17,7,16,24,8,9,10,12,18,11,14,20,19,13,28,27,30,32,29,33,31/E:(5,6)(8,9)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;;s10;;s15;s9s16;s8;s13s18s19;;;;s14;s21;s25;s16s19s24;s14s22s26;d13;d14;s11s17;s13;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:-2.3852,.3868,0;3.7191,.826,0;3.0107,-.7578,0;-3.3702,.1838,0;4.6367,.4155,0;3.9283,-1.1682,0;-2.0246,-1.3115,0;2.9108,.2372,0;-1.7124,-.3609,0;-3.002,-1.523,0;-3.6756,-.7744,0;4.7459,-.5837,0;.8172,-1.7403,0;.4977,3.5426,0;-3.5058,-2.395,0;-.3065,.9518,0;-4.4909,-2.1854,0;;1.3133,.9518,0;1.0015,0,0;-.3736,7.0413,0;-1.2343,3.54,0;6.4688,-.4056,0;.4993,2.5426,0;-.3721,6.0413,0;-.3706,5.0413,0;.5008,1.5426,0;-.369,4.0413,0;-.0967,-2.1463,0;1.363,4.0439,0;-4.5957,-1.1838,0;1.6257,-2.3287,0;5.6588,-.992,0;-2.2291,.8618,0;3.667,1.3233,0;2.6052,-1.0504,0;-3.7047,.5555,0;5.0409,.7099,0;3.9782,-1.6657,0;-1.69,-1.683,0;-3.6604,-2.8705,0;-3.0491,-2.5985,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1852,0;-4.5433,-2.6826,0;.0518,-.4973,0;1.5638,1.3845,0;1.4904,-.1047,0;-.8736,7.0405,0;.1264,7.042,0;-.3744,7.5413,0;-.9836,3.1073,0;-1.485,3.9726,0;-1.6669,3.2893,0;6.1756,-.0006,0;6.762,-.8106,0;6.8738,-.1124,0;.9993,2.5434,0;-.0007,2.5418,0;.1279,6.042,0;-.8721,6.0405,0;.1294,5.042,0;-.8706,5.0405,0;1.5731,-2.8259,0;
Duplicates	CHEMBL109736_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109736_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109736_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109736_p0.sdf