CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112314_p0 (13485)

Formula C₂₇H₃₉F₃N₂O₅

MW 528.62

InChIKey XJOKWONNLCTIIF-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 1

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 2.87

logP 5.3733

PSA 79.31

MR 138.56

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.33529

PM7_Total_Energy_ev -7090.07077

PM7_Electronic_Energy_ev -64606.89837

PM7_Dipole_Debye 5.11231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev 0.126

PM7_COSMO_Area_square_ang 551.77

PM7_COSMO_Volue_cubic_ang 641.04

PM7_Electron_Affinity_ev -0.126

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.805

PM7_Global_Hardness_ev 4.4025

PM7_Global_Softness_ev 0.2271436683702442

PM7_Chemical_Potential_ev -4.2765

PM7_Electronigativity_ev 4.2765

PM7_Back_Donation_Energy_ev -1.100625

PM7_Electrophilicity_ev 2.077053066439523

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)pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)CCCCC(F)(F)F)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCCCN(C(=O)CN1C[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/h34H

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)/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:14,15,18,19,22,23,20,21,17,1,2,24,25,26,3,9,16,10,4,11,13,5,6,8,12,7,27,35,36,37,29,28,31,34,30,32,33/E:(1,2)(3,4)(5,6)(13,14)(28,29,30)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-2.3851,.3868,0;-3.3701,.1838,0;-2.0246,-1.3116,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;-3.8301,2.036,0;.6264,7.0428,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;2.6908,3.3319,0;3.1918,4.1974,0;-2.0996,3.0386,0;-.3721,6.0413,0;3.6927,5.0629,0;-1.2343,3.54,0;-.3706,5.0413,0;4.1936,5.9284,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;3.3281,6.4293,0;5.0591,5.4275,0;4.6945,6.7939,0;-2.2291,.8619,0;-3.7046,.5555,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;2.2581,3.5824,0;3.1236,3.0814,0;2.759,4.4479,0;3.6245,3.9469,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;3.2599,5.3134,0;4.1254,4.8124,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;3.8719,.2707,0;

Duplicates CHEMBL112314_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112314_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112314_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112314_p0.sdf

Formula	C₂₇H₃₉F₃N₂O₅
MW	528.62
InChIKey	XJOKWONNLCTIIF-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	1
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	2.87
logP	5.3733
PSA	79.31
MR	138.56
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.33529
PM7_Total_Energy_ev	-7090.07077
PM7_Electronic_Energy_ev	-64606.89837
PM7_Dipole_Debye	5.11231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	0.126
PM7_COSMO_Area_square_ang	551.77
PM7_COSMO_Volue_cubic_ang	641.04
PM7_Electron_Affinity_ev	-0.126
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.805
PM7_Global_Hardness_ev	4.4025
PM7_Global_Softness_ev	0.2271436683702442
PM7_Chemical_Potential_ev	-4.2765
PM7_Electronigativity_ev	4.2765
PM7_Back_Donation_Energy_ev	-1.100625
PM7_Electrophilicity_ev	2.077053066439523
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)pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)CCCCC(F)(F)F)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)CN1C[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/h34H
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)/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:14,15,18,19,22,23,20,21,17,1,2,24,25,26,3,9,16,10,4,11,13,5,6,8,12,7,27,35,36,37,29,28,31,34,30,32,33/E:(1,2)(3,4)(5,6)(13,14)(28,29,30)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-2.3851,.3868,0;-3.3701,.1838,0;-2.0246,-1.3116,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;-3.8301,2.036,0;.6264,7.0428,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;2.6908,3.3319,0;3.1918,4.1974,0;-2.0996,3.0386,0;-.3721,6.0413,0;3.6927,5.0629,0;-1.2343,3.54,0;-.3706,5.0413,0;4.1936,5.9284,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;3.3281,6.4293,0;5.0591,5.4275,0;4.6945,6.7939,0;-2.2291,.8619,0;-3.7046,.5555,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;2.2581,3.5824,0;3.1236,3.0814,0;2.759,4.4479,0;3.6245,3.9469,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;3.2599,5.3134,0;4.1254,4.8124,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;3.8719,.2707,0;
Duplicates	CHEMBL112314_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112314_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112314_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112314_p0.sdf