CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111218_p7 (12196)

Formula C₂₇H₄₀N₂O₅

MW 472.62

InChIKey LJAJVLFIUBQRPL-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 15

Unbranched_Chain 5

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 2.31

logP 4.8211

PSA 80.51

MR 138.858

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.00429

PM7_Total_Energy_ev -5704.15999

PM7_Electronic_Energy_ev -55964.52299

PM7_Dipole_Debye 11.01223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 508.72

PM7_COSMO_Volue_cubic_ang 615.73

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 2.3637551122194513

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[(~{E})-pent-3-enyl]pyrrolidin-1-ium-3-carboxylate

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

Canonical_SMILES CCCCN(C(=O)C[N@H+]1C[C@@H]([C@H]([C@@H]1CC/C=C/C)C(=O)O)c1ccc2c(c1)OCO2)CCCC

InChI 1/C27H40N2O5/c1-4-7-10-11-22-26(27(31)32)21(20-12-13-23-24(16-20)34-19-33-23)17-29(22)18-25(30)28(14-8-5-2)15-9-6-3/h4,7,12-13,16,21-22,26H,5-6,8-11,14-15,17-19H2,1-3H3,(H,31,32)/f/h29H

InChI_3D 1S/C27H40N2O5/c1-4-7-10-11-22-26(27(31)32)21(20-12-13-23-24(16-20)34-19-33-23)17-29(22)18-25(30)28(14-8-5-2)15-9-6-3/h4,7,12-13,16,21-22,26H,5-6,8-11,14-15,17-19H2,1-3H3,(H,31,32)/p+1/b7-4+/t21-,22+,26-/m1/s1

AuxInfo 1/1/N:16,17,18,7,22,23,8,24,25,19,21,1,2,26,27,3,11,20,12,4,13,15,5,6,10,14,9,29,28,31,30,34,32,33/E:(2,3)(5,6)(8,9)(14,15)(31,32)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;;;;;s4s11;s9s13;s14;s7;;;s8;s10;s15s19;s17;s18;s22;s23;s24;s25;s11s15s20;s10s26s27;d9;d10;s5s12;s6s12;s9;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/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;2.6927,5.064,0;3.1918,4.1974,0;2.7127,-.3666,0;-1.3437,3.5823,0;-.3065,.9518,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;3.1936,5.9294,0;-5.0044,6.339,0;-3.5492,-.4347,0;2.6908,3.3319,0;-.673,2.8406,0;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;3.383,.3755,0;-1.0883,-2.1277,0;-.9365,-3.627,0;1.4988,-1.8553,0;2.1927,5.0645,0;3.6918,4.1969,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;3.6263,5.679,0;2.7609,6.1799,0;3.4441,6.3622,0;-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;3.1236,3.0814,0;2.2581,3.5824,0;-.3021,3.1759,0;-1.0438,2.5052,0;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 CHEMBL111218_p7;CHEMBL325935_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111218_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111218_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111218_p7.sdf

Formula	C₂₇H₄₀N₂O₅
MW	472.62
InChIKey	LJAJVLFIUBQRPL-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	15
Unbranched_Chain	5
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	2.31
logP	4.8211
PSA	80.51
MR	138.858
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.00429
PM7_Total_Energy_ev	-5704.15999
PM7_Electronic_Energy_ev	-55964.52299
PM7_Dipole_Debye	11.01223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	508.72
PM7_COSMO_Volue_cubic_ang	615.73
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	2.3637551122194513
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[(~{E})-pent-3-enyl]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CCC=CC)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)C[N@H+]1C[C@@H]([C@H]([C@@H]1CC/C=C/C)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C27H40N2O5/c1-4-7-10-11-22-26(27(31)32)21(20-12-13-23-24(16-20)34-19-33-23)17-29(22)18-25(30)28(14-8-5-2)15-9-6-3/h4,7,12-13,16,21-22,26H,5-6,8-11,14-15,17-19H2,1-3H3,(H,31,32)/f/h29H
InChI_3D	1S/C27H40N2O5/c1-4-7-10-11-22-26(27(31)32)21(20-12-13-23-24(16-20)34-19-33-23)17-29(22)18-25(30)28(14-8-5-2)15-9-6-3/h4,7,12-13,16,21-22,26H,5-6,8-11,14-15,17-19H2,1-3H3,(H,31,32)/p+1/b7-4+/t21-,22+,26-/m1/s1
AuxInfo	1/1/N:16,17,18,7,22,23,8,24,25,19,21,1,2,26,27,3,11,20,12,4,13,15,5,6,10,14,9,29,28,31,30,34,32,33/E:(2,3)(5,6)(8,9)(14,15)(31,32)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;;;;;s4s11;s9s13;s14;s7;;;s8;s10;s15s19;s17;s18;s22;s23;s24;s25;s11s15s20;s10s26s27;d9;d10;s5s12;s6s12;s9;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/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;2.6927,5.064,0;3.1918,4.1974,0;2.7127,-.3666,0;-1.3437,3.5823,0;-.3065,.9518,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;3.1936,5.9294,0;-5.0044,6.339,0;-3.5492,-.4347,0;2.6908,3.3319,0;-.673,2.8406,0;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;3.383,.3755,0;-1.0883,-2.1277,0;-.9365,-3.627,0;1.4988,-1.8553,0;2.1927,5.0645,0;3.6918,4.1969,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;3.6263,5.679,0;2.7609,6.1799,0;3.4441,6.3622,0;-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;3.1236,3.0814,0;2.2581,3.5824,0;-.3021,3.1759,0;-1.0438,2.5052,0;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	CHEMBL111218_p7;CHEMBL325935_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111218_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111218_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111218_p7.sdf