CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111611_p7 (12662)

Formula C₂₉H₄₄N₂O₇

MW 532.68

InChIKey DUPDECLTLXSMKU-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.27

logP 4.254

PSA 98.97

MR 148.742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.88923

PM7_Total_Energy_ev -6594.53074

PM7_Electronic_Energy_ev -70158.62708

PM7_Dipole_Debye 11.97475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.306

PM7_LUMO_Energy_ev -0.241

PM7_COSMO_Area_square_ang 528.48

PM7_COSMO_Volue_cubic_ang 671.33

PM7_Electron_Affinity_ev 0.241

PM7_Ionization_Energy_ev 8.306

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 2.2644516119032856

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

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CC(C4OCCO4)(C)C)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCCCN(C(=O)C[N@H+]1C[C@@H]([C@H]([C@@H]1CC(C1OCCO1)(C)C)C(=O)O)c1ccc2c(c1)OCO2)CCCC

InChI 1/C29H44N2O7/c1-5-7-11-30(12-8-6-2)25(32)18-31-17-21(20-9-10-23-24(15-20)38-19-37-23)26(27(33)34)22(31)16-29(3,4)28-35-13-14-36-28/h9-10,15,21-22,26,28H,5-8,11-14,16-19H2,1-4H3,(H,33,34)/f/h31H

InChI_3D 1S/C29H44N2O7/c1-5-7-11-30(12-8-6-2)25(32)18-31-17-21(20-9-10-23-24(15-20)38-19-37-23)26(27(33)34)22(31)16-29(3,4)28-35-13-14-36-28/h9-10,15,21-22,26,28H,5-8,11-14,16-19H2,1-4H3,(H,33,34)/p+1/t21-,22+,26-/m1/s1

AuxInfo 1/1/N:17,18,19,20,23,24,25,26,1,2,27,28,10,11,3,22,9,21,12,4,13,15,5,6,8,14,7,16,29,31,30,33,32,38,36,37,34,35/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(33,34)(35,36)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s10;;s4s9;s7s13;s14;;;;;;s8;s15;s17;s18;s23;s24;s25;s26;s16s19s20s22;s9s15s21;s8s27s28;d7;d8;s5s12;s6s12;s10s16;s11s16;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;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;-.3065,.9518,0;4.5049,5.1492,0;4.8114,4.1973,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;3.1918,4.1974,0;-5.0044,6.339,0;-3.5492,-.4347,0;3.1806,2.1819,0;1.4497,3.1837,0;-.673,2.8406,0;1.8142,1.8173,0;-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;2.3151,2.6828,0;.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;3.5035,5.1493,0;4.0041,3.6067,0;3.383,.3755,0;-1.0883,-2.1277,0;-.9365,-3.627,0;1.4988,-1.8553,0;-.7634,.7487,0;-.5571,1.3845,0;4.4531,5.6465,0;4.9942,5.2523,0;5.2683,4.4004,0;5.0619,3.7646,0;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.7353,4.4015,0;-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;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.1992,2.751,0;1.7001,3.6165,0;1.0169,3.4342,0;-.3021,3.1759,0;-1.0438,2.5052,0;1.3815,2.0678,0;2.247,1.5668,0;-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 CHEMBL111611_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111611_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111611_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111611_p7.sdf

Formula	C₂₉H₄₄N₂O₇
MW	532.68
InChIKey	DUPDECLTLXSMKU-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.27
logP	4.254
PSA	98.97
MR	148.742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.88923
PM7_Total_Energy_ev	-6594.53074
PM7_Electronic_Energy_ev	-70158.62708
PM7_Dipole_Debye	11.97475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.306
PM7_LUMO_Energy_ev	-0.241
PM7_COSMO_Area_square_ang	528.48
PM7_COSMO_Volue_cubic_ang	671.33
PM7_Electron_Affinity_ev	0.241
PM7_Ionization_Energy_ev	8.306
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	2.2644516119032856
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methyl-propyl]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CC(C4OCCO4)(C)C)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)C[N@H+]1C[C@@H]([C@H]([C@@H]1CC(C1OCCO1)(C)C)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C29H44N2O7/c1-5-7-11-30(12-8-6-2)25(32)18-31-17-21(20-9-10-23-24(15-20)38-19-37-23)26(27(33)34)22(31)16-29(3,4)28-35-13-14-36-28/h9-10,15,21-22,26,28H,5-8,11-14,16-19H2,1-4H3,(H,33,34)/f/h31H
InChI_3D	1S/C29H44N2O7/c1-5-7-11-30(12-8-6-2)25(32)18-31-17-21(20-9-10-23-24(15-20)38-19-37-23)26(27(33)34)22(31)16-29(3,4)28-35-13-14-36-28/h9-10,15,21-22,26,28H,5-8,11-14,16-19H2,1-4H3,(H,33,34)/p+1/t21-,22+,26-/m1/s1
AuxInfo	1/1/N:17,18,19,20,23,24,25,26,1,2,27,28,10,11,3,22,9,21,12,4,13,15,5,6,8,14,7,16,29,31,30,33,32,38,36,37,34,35/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(33,34)(35,36)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s10;;s4s9;s7s13;s14;;;;;;s8;s15;s17;s18;s23;s24;s25;s26;s16s19s20s22;s9s15s21;s8s27s28;d7;d8;s5s12;s6s12;s10s16;s11s16;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;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;-.3065,.9518,0;4.5049,5.1492,0;4.8114,4.1973,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;3.1918,4.1974,0;-5.0044,6.339,0;-3.5492,-.4347,0;3.1806,2.1819,0;1.4497,3.1837,0;-.673,2.8406,0;1.8142,1.8173,0;-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;2.3151,2.6828,0;.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;3.5035,5.1493,0;4.0041,3.6067,0;3.383,.3755,0;-1.0883,-2.1277,0;-.9365,-3.627,0;1.4988,-1.8553,0;-.7634,.7487,0;-.5571,1.3845,0;4.4531,5.6465,0;4.9942,5.2523,0;5.2683,4.4004,0;5.0619,3.7646,0;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.7353,4.4015,0;-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;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.1992,2.751,0;1.7001,3.6165,0;1.0169,3.4342,0;-.3021,3.1759,0;-1.0438,2.5052,0;1.3815,2.0678,0;2.247,1.5668,0;-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	CHEMBL111611_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111611_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111611_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111611_p7.sdf