CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112314_p7 (13486)

Formula C₂₇H₃₉F₃N₂O₅

MW 528.62

InChIKey XJOKWONNLCTIIF-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 16

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 3.58

logP 5.5875

PSA 80.51

MR 139.523

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.32556

PM7_Total_Energy_ev -7089.00358

PM7_Electronic_Energy_ev -65676.19685

PM7_Dipole_Debye 10.58335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 534.44

PM7_COSMO_Volue_cubic_ang 649.04

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 2.50376213592233

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

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

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

InChI 1/C27H39F3N2O5/c1-3-5-13-31(14-6-4-2)24(33)17-32-16-20(19-10-11-22-23(15-19)37-18-36-22)25(26(34)35)21(32)9-7-8-12-27(28,29)30/h10-11,15,20-21,25H,3-9,12-14,16-18H2,1-2H3,(H,34,35)/f/h32H

InChI_3D 1S/C27H39F3N2O5/c1-3-5-13-31(14-6-4-2)24(33)17-32-16-20(19-10-11-22-23(15-19)37-18-36-22)25(26(34)35)21(32)9-7-8-12-27(28,29)30/h10-11,15,20-21,25H,3-9,12-14,16-18H2,1-2H3,(H,34,35)/p+1/t20-,21+,25-/m1/s1

AuxInfo 1/1/N:14,15,18,19,22,23,20,21,17,1,2,24,25,26,3,9,16,10,4,11,13,5,6,8,12,7,27,35,36,37,29,28,31,30,34,32,33/E:(1,2)(3,4)(5,6)(13,14)(28,29,30)(34,35)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-FFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s11;s12;;;s8;s13;s14;s15;s17;s20;s18;s19;s21;s22;s23;s24;s9s13s16;s8s25s26;d7;d8;s5s10;s6s10;s7;s27;s27;s27;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;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;2.7127,-.3666,0;-1.3437,3.5823,0;-.3065,.9518,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;-5.0044,6.339,0;-3.5492,-.4347,0;-.673,2.8406,0;2.1899,2.4664,0;-4.3337,5.5973,0;-3.2423,.517,0;2.6908,3.3319,0;3.1918,4.1974,0;-3.6629,4.8556,0;-2.9353,1.4688,0;3.6927,5.0629,0;-2.9922,4.1139,0;-2.6284,2.4205,0;4.1936,5.9284,0;.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;3.3281,6.4293,0;5.0591,5.4275,0;4.6945,6.7939,0;-1.0883,-2.1277,0;-.9365,-3.627,0;1.4988,-1.8553,0;-.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;-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;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;2.2581,3.5824,0;3.1236,3.0814,0;2.759,4.4479,0;3.6245,3.9469,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;3.2599,5.3134,0;4.1254,4.8124,0;-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 CHEMBL112314_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112314_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112314_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112314_p7.sdf

Formula	C₂₇H₃₉F₃N₂O₅
MW	528.62
InChIKey	XJOKWONNLCTIIF-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	16
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	3.58
logP	5.5875
PSA	80.51
MR	139.523
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.32556
PM7_Total_Energy_ev	-7089.00358
PM7_Electronic_Energy_ev	-65676.19685
PM7_Dipole_Debye	10.58335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	534.44
PM7_COSMO_Volue_cubic_ang	649.04
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	2.50376213592233
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(5,5,5-trifluoropentyl)pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CCCCC(F)(F)F)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)C[N@H+]1C[C@@H]([C@H]([C@@H]1CCCCC(F)(F)F)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C27H39F3N2O5/c1-3-5-13-31(14-6-4-2)24(33)17-32-16-20(19-10-11-22-23(15-19)37-18-36-22)25(26(34)35)21(32)9-7-8-12-27(28,29)30/h10-11,15,20-21,25H,3-9,12-14,16-18H2,1-2H3,(H,34,35)/f/h32H
InChI_3D	1S/C27H39F3N2O5/c1-3-5-13-31(14-6-4-2)24(33)17-32-16-20(19-10-11-22-23(15-19)37-18-36-22)25(26(34)35)21(32)9-7-8-12-27(28,29)30/h10-11,15,20-21,25H,3-9,12-14,16-18H2,1-2H3,(H,34,35)/p+1/t20-,21+,25-/m1/s1
AuxInfo	1/1/N:14,15,18,19,22,23,20,21,17,1,2,24,25,26,3,9,16,10,4,11,13,5,6,8,12,7,27,35,36,37,29,28,31,30,34,32,33/E:(1,2)(3,4)(5,6)(13,14)(28,29,30)(34,35)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-FFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s11;s12;;;s8;s13;s14;s15;s17;s20;s18;s19;s21;s22;s23;s24;s9s13s16;s8s25s26;d7;d8;s5s10;s6s10;s7;s27;s27;s27;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;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;2.7127,-.3666,0;-1.3437,3.5823,0;-.3065,.9518,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;-5.0044,6.339,0;-3.5492,-.4347,0;-.673,2.8406,0;2.1899,2.4664,0;-4.3337,5.5973,0;-3.2423,.517,0;2.6908,3.3319,0;3.1918,4.1974,0;-3.6629,4.8556,0;-2.9353,1.4688,0;3.6927,5.0629,0;-2.9922,4.1139,0;-2.6284,2.4205,0;4.1936,5.9284,0;.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;3.3281,6.4293,0;5.0591,5.4275,0;4.6945,6.7939,0;-1.0883,-2.1277,0;-.9365,-3.627,0;1.4988,-1.8553,0;-.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;-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;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;2.2581,3.5824,0;3.1236,3.0814,0;2.759,4.4479,0;3.6245,3.9469,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;3.2599,5.3134,0;4.1254,4.8124,0;-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	CHEMBL112314_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112314_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112314_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112314_p7.sdf