CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109474_p7 (10176)

Formula C₂₉H₄₄N₂O₆

MW 516.68

InChIKey AOYNZEMYNLSHBX-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 2

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 2.37

logP 4.6716

PSA 89.74

MR 147.917

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.57926

PM7_Total_Energy_ev -6299.34395

PM7_Electronic_Energy_ev -65808.05312

PM7_Dipole_Debye 13.96196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.213

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 534.13

PM7_COSMO_Volue_cubic_ang 660.47

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 8.213

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 2.369457150166283

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)pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CCC4CCOCC4)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCCCN(C(=O)C[N@H+]1C[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/h31H

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)/p+1/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:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-.632,-2.3322,0;-.5322,-3.3329,0;1.0946,-2.1497,0;.1814,-1.7406,0;.3891,-3.7361,0;1.2036,-3.1437,0;2.7127,-.3666,0;-1.3437,3.5823,0;3.7383,5.8318,0;4.3316,4.2014,0;-.3065,.9518,0;4.683,6.1755,0;5.2762,4.5451,0;1.708,-4.6932,0;;1.0015,0,0;3.5674,4.8465,0;1.3133,.9518,0;-5.0044,6.339,0;-3.5492,-.4347,0;-.673,2.8406,0;2.6908,3.3319,0;2.1899,2.4664,0;-4.3337,5.5973,0;-3.2423,.517,0;-3.6629,4.8556,0;-2.9353,1.4688,0;-2.9922,4.1139,0;-2.6284,2.4205,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;.701,-4.6936,0;2.0187,-3.7352,0;5.4567,5.5339,0;3.383,.3755,0;-1.0883,-2.1277,0;-.9365,-3.627,0;1.4988,-1.8553,0;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;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;.9488,-.4972,0;3.0975,5.0171,0;1.7697,.7476,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-5.3398,6.7098,0;-4.0251,-.2812,0;-3.0734,-.5882,0;-3.7027,-.9105,0;-.3021,3.1759,0;-1.0438,2.5052,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;2.6227,2.216,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;

Duplicates CHEMBL109474_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109474_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109474_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109474_p7.sdf

Formula	C₂₉H₄₄N₂O₆
MW	516.68
InChIKey	AOYNZEMYNLSHBX-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	2
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	2.37
logP	4.6716
PSA	89.74
MR	147.917
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.57926
PM7_Total_Energy_ev	-6299.34395
PM7_Electronic_Energy_ev	-65808.05312
PM7_Dipole_Debye	13.96196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.213
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	534.13
PM7_COSMO_Volue_cubic_ang	660.47
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	8.213
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	2.369457150166283
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)pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CCC4CCOCC4)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)C[N@H+]1C[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/h31H
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)/p+1/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:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-.632,-2.3322,0;-.5322,-3.3329,0;1.0946,-2.1497,0;.1814,-1.7406,0;.3891,-3.7361,0;1.2036,-3.1437,0;2.7127,-.3666,0;-1.3437,3.5823,0;3.7383,5.8318,0;4.3316,4.2014,0;-.3065,.9518,0;4.683,6.1755,0;5.2762,4.5451,0;1.708,-4.6932,0;;1.0015,0,0;3.5674,4.8465,0;1.3133,.9518,0;-5.0044,6.339,0;-3.5492,-.4347,0;-.673,2.8406,0;2.6908,3.3319,0;2.1899,2.4664,0;-4.3337,5.5973,0;-3.2423,.517,0;-3.6629,4.8556,0;-2.9353,1.4688,0;-2.9922,4.1139,0;-2.6284,2.4205,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;.701,-4.6936,0;2.0187,-3.7352,0;5.4567,5.5339,0;3.383,.3755,0;-1.0883,-2.1277,0;-.9365,-3.627,0;1.4988,-1.8553,0;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;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;.9488,-.4972,0;3.0975,5.0171,0;1.7697,.7476,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-5.3398,6.7098,0;-4.0251,-.2812,0;-3.0734,-.5882,0;-3.7027,-.9105,0;-.3021,3.1759,0;-1.0438,2.5052,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;2.6227,2.216,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;
Duplicates	CHEMBL109474_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109474_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109474_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109474_p7.sdf