CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109736_p7 (10478)

Formula C₂₆H₃₂N₂O₅

MW 452.55

InChIKey ADJHJKMXYNCUIT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 2

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 0.35

logP 3.4919

PSA 80.51

MR 130.329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.30813

PM7_Total_Energy_ev -5472.78127

PM7_Electronic_Energy_ev -52284.17671

PM7_Dipole_Debye 12.01351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 444.2

PM7_COSMO_Volue_cubic_ang 558.11

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 2.512360847544557

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]pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CC(=O)N(C)CCC)CCO2

Canonical_SMILES CCCN(C(=O)C[N@H+]1C[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/h28H

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)/p+1/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:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-.632,-2.3322,0;1.6883,3.3315,0;3.1899,2.4624,0;-.5322,-3.333,0;2.1918,4.2015,0;3.6935,3.3324,0;1.0946,-2.1497,0;2.1899,2.4664,0;.1814,-1.7406,0;1.2036,-3.1437,0;.3892,-3.7361,0;3.197,4.2064,0;2.7127,-.3666,0;-1.3437,3.5823,0;2.0187,-3.7352,0;-.3065,.9518,0;1.7081,-4.6932,0;;1.3133,.9518,0;1.0015,0,0;-3.2423,.517,0;-2.9922,4.1139,0;3.1988,5.9384,0;-.673,2.8406,0;-2.9353,1.4688,0;-2.6284,2.4205,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;.7011,-4.6937,0;3.383,.3755,0;3.6979,5.0719,0;-1.0883,-2.1278,0;1.1883,3.3314,0;3.4388,2.0288,0;-.9365,-3.6271,0;1.941,4.6341,0;4.1935,3.3304,0;1.4987,-1.8553,0;2.4756,-3.9383,0;2.2685,-3.302,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1972,-4.7969,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-3.7182,.6705,0;-2.7664,.3636,0;-3.3958,.0412,0;-2.6213,4.4493,0;-3.363,3.7785,0;-3.3275,4.4848,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;

Duplicates CHEMBL109736_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109736_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109736_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109736_p7.sdf

Formula	C₂₆H₃₂N₂O₅
MW	452.55
InChIKey	ADJHJKMXYNCUIT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	2
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	0.35
logP	3.4919
PSA	80.51
MR	130.329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.30813
PM7_Total_Energy_ev	-5472.78127
PM7_Electronic_Energy_ev	-52284.17671
PM7_Dipole_Debye	12.01351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	444.2
PM7_COSMO_Volue_cubic_ang	558.11
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	2.512360847544557
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]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CC(=O)N(C)CCC)CCO2
Canonical_SMILES	CCCN(C(=O)C[N@H+]1C[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/h28H
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)/p+1/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:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-.632,-2.3322,0;1.6883,3.3315,0;3.1899,2.4624,0;-.5322,-3.333,0;2.1918,4.2015,0;3.6935,3.3324,0;1.0946,-2.1497,0;2.1899,2.4664,0;.1814,-1.7406,0;1.2036,-3.1437,0;.3892,-3.7361,0;3.197,4.2064,0;2.7127,-.3666,0;-1.3437,3.5823,0;2.0187,-3.7352,0;-.3065,.9518,0;1.7081,-4.6932,0;;1.3133,.9518,0;1.0015,0,0;-3.2423,.517,0;-2.9922,4.1139,0;3.1988,5.9384,0;-.673,2.8406,0;-2.9353,1.4688,0;-2.6284,2.4205,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;.7011,-4.6937,0;3.383,.3755,0;3.6979,5.0719,0;-1.0883,-2.1278,0;1.1883,3.3314,0;3.4388,2.0288,0;-.9365,-3.6271,0;1.941,4.6341,0;4.1935,3.3304,0;1.4987,-1.8553,0;2.4756,-3.9383,0;2.2685,-3.302,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1972,-4.7969,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-3.7182,.6705,0;-2.7664,.3636,0;-3.3958,.0412,0;-2.6213,4.4493,0;-3.363,3.7785,0;-3.3275,4.4848,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;
Duplicates	CHEMBL109736_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109736_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109736_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109736_p7.sdf