CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109474_p0 (10175)

Formula C₂₉H₄₄N₂O₆

MW 516.68

InChIKey AOYNZEMYNLSHBX-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.66

logP 4.4574

PSA 88.54

MR 146.954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.7374

PM7_Total_Energy_ev -6300.59917

PM7_Electronic_Energy_ev -65377.18302

PM7_Dipole_Debye 3.35016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev 0.152

PM7_COSMO_Area_square_ang 531.4

PM7_COSMO_Volue_cubic_ang 665.03

PM7_Electron_Affinity_ev -0.152

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -4.2565

PM7_Electronigativity_ev 4.2565

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 2.054870392423727

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(2-tetrahydropyran-4-ylethyl)pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)CCC4CCOCC4)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC1CCOCC1)C(=O)O)c1ccc2c(c1)OCO2)CCCC

InChI 1/C29H44N2O6/c1-3-5-13-30(14-6-4-2)27(32)19-31-18-23(22-8-10-25-26(17-22)37-20-36-25)28(29(33)34)24(31)9-7-21-11-15-35-16-12-21/h8,10,17,21,23-24,28H,3-7,9,11-16,18-20H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H44N2O6/c1-3-5-13-30(14-6-4-2)27(32)19-31-18-23(22-8-10-25-26(17-22)37-20-36-25)28(29(33)34)24(31)9-7-21-11-15-35-16-12-21/h8,10,17,21,23-24,28H,3-7,9,11-16,18-20H2,1-2H3,(H,33,34)/t23-,24+,28-/m1/s1

AuxInfo 1/1/N:19,20,24,25,26,27,22,1,23,2,9,10,28,29,12,13,3,11,21,14,17,4,15,18,5,6,8,16,7,31,30,33,32,37,36,34,35/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)(33,34)/F:19,20,24,25,26,27,22,1,23,2,9,10,28,29,12,13,3,11,21,14,17,4,15,18,5,6,8,16,7,31,30,33,37,32,36,34,35/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s9;s10;;s4s11;s7s15;s9s10;s16;;;s8;s17;s18s22;s19;s20;s24;s25;s26;s27;s11s18s21;s8s28s29;d7;d8;s5s14;s6s14;s12s13;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s37;/rC:-2.3851,.3868,0;-3.3701,.1838,0;-2.0246,-1.3116,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;2.7127,-.3666,0;.4977,3.5426,0;3.7383,5.8318,0;4.3316,4.2014,0;-.3065,.9518,0;4.683,6.1755,0;5.2762,4.5451,0;-4.4909,-2.1853,0;;1.0015,0,0;3.5674,4.8465,0;1.3133,.9518,0;-3.8301,2.036,0;.6264,7.0428,0;.4993,2.5426,0;2.6908,3.3319,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;-2.0996,3.0386,0;-.3721,6.0413,0;-1.2343,3.54,0;-.3706,5.0413,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;5.4567,5.5339,0;3.383,.3755,0;-2.2291,.8619,0;-3.7046,.5555,0;-1.69,-1.6831,0;3.2383,5.8309,0;3.6511,6.3242,0;4.5811,3.7681,0;3.9479,3.8808,0;-.7634,.7487,0;-.5571,1.3845,0;4.4321,6.6081,0;5.0647,6.4984,0;5.7762,4.5431,0;5.362,4.0525,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;.9488,-.4972,0;3.0975,5.0171,0;1.7697,.7476,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;.9993,2.5434,0;-.0007,2.5418,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;3.8719,.2707,0;

Duplicates CHEMBL109474_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109474_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109474_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109474_p0.sdf

Formula	C₂₉H₄₄N₂O₆
MW	516.68
InChIKey	AOYNZEMYNLSHBX-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.66
logP	4.4574
PSA	88.54
MR	146.954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.7374
PM7_Total_Energy_ev	-6300.59917
PM7_Electronic_Energy_ev	-65377.18302
PM7_Dipole_Debye	3.35016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	0.152
PM7_COSMO_Area_square_ang	531.4
PM7_COSMO_Volue_cubic_ang	665.03
PM7_Electron_Affinity_ev	-0.152
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-4.2565
PM7_Electronigativity_ev	4.2565
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	2.054870392423727
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(2-tetrahydropyran-4-ylethyl)pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)CCC4CCOCC4)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC1CCOCC1)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C29H44N2O6/c1-3-5-13-30(14-6-4-2)27(32)19-31-18-23(22-8-10-25-26(17-22)37-20-36-25)28(29(33)34)24(31)9-7-21-11-15-35-16-12-21/h8,10,17,21,23-24,28H,3-7,9,11-16,18-20H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H44N2O6/c1-3-5-13-30(14-6-4-2)27(32)19-31-18-23(22-8-10-25-26(17-22)37-20-36-25)28(29(33)34)24(31)9-7-21-11-15-35-16-12-21/h8,10,17,21,23-24,28H,3-7,9,11-16,18-20H2,1-2H3,(H,33,34)/t23-,24+,28-/m1/s1
AuxInfo	1/1/N:19,20,24,25,26,27,22,1,23,2,9,10,28,29,12,13,3,11,21,14,17,4,15,18,5,6,8,16,7,31,30,33,32,37,36,34,35/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)(33,34)/F:19,20,24,25,26,27,22,1,23,2,9,10,28,29,12,13,3,11,21,14,17,4,15,18,5,6,8,16,7,31,30,33,37,32,36,34,35/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s9;s10;;s4s11;s7s15;s9s10;s16;;;s8;s17;s18s22;s19;s20;s24;s25;s26;s27;s11s18s21;s8s28s29;d7;d8;s5s14;s6s14;s12s13;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s37;/rC:-2.3851,.3868,0;-3.3701,.1838,0;-2.0246,-1.3116,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;2.7127,-.3666,0;.4977,3.5426,0;3.7383,5.8318,0;4.3316,4.2014,0;-.3065,.9518,0;4.683,6.1755,0;5.2762,4.5451,0;-4.4909,-2.1853,0;;1.0015,0,0;3.5674,4.8465,0;1.3133,.9518,0;-3.8301,2.036,0;.6264,7.0428,0;.4993,2.5426,0;2.6908,3.3319,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;-2.0996,3.0386,0;-.3721,6.0413,0;-1.2343,3.54,0;-.3706,5.0413,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;5.4567,5.5339,0;3.383,.3755,0;-2.2291,.8619,0;-3.7046,.5555,0;-1.69,-1.6831,0;3.2383,5.8309,0;3.6511,6.3242,0;4.5811,3.7681,0;3.9479,3.8808,0;-.7634,.7487,0;-.5571,1.3845,0;4.4321,6.6081,0;5.0647,6.4984,0;5.7762,4.5431,0;5.362,4.0525,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;.9488,-.4972,0;3.0975,5.0171,0;1.7697,.7476,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;.9993,2.5434,0;-.0007,2.5418,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;3.8719,.2707,0;
Duplicates	CHEMBL109474_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109474_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109474_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109474_p0.sdf