CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196353_p0 (2539130)

Formula C₃₆H₄₁Cl₂F₂N₃O₅

MW 704.64

InChIKey FUJXTBWSALIBRY-JHWSCDOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.69

logP 7.9766

PSA 108.92

MR 186.412

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.21332

PM7_Total_Energy_ev -8475.20448

PM7_Electronic_Energy_ev -98212.71401

PM7_Dipole_Debye 3.75143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 587.2

PM7_COSMO_Volue_cubic_ang 819.65

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 2.9635804118656535

OPENEYE_Name 4-[[(2~{R},3~{S},4~{S},5~{S})-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)-4-[(tetrahydropyran-4-ylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid

SMILES c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNC4CCOCC4)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)O

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNC1CCOCC1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C36H41Cl2F2N3O5/c1-35(2,3)18-29-36(19-41-22-12-14-48-15-13-22,24-10-9-21(37)17-26(24)39)30(23-6-5-7-25(38)31(23)40)32(43-29)33(44)42-27-11-8-20(34(45)46)16-28(27)47-4/h5-11,16-17,22,29-30,32,41,43H,12-15,18-19H2,1-4H3,(H,42,44)(H,45,46)/f/h42,45H

InChI_3D 1S/C36H41Cl2F2N3O5/c1-35(2,3)18-29-36(19-41-22-12-14-48-15-13-22,24-10-9-21(37)17-26(24)39)30(23-6-5-7-25(38)31(23)40)32(43-29)33(44)42-27-11-8-20(34(45)46)16-28(27)47-4/h5-11,16-17,22,29-30,32,41,43H,12-15,18-19H2,1-4H3,(H,42,44)(H,45,46)/t29-,30-,32+,36-/m0/s1

AuxInfo 1/1/N:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,34,35,10,17,27,11,12,18,15,13,14,28,25,16,26,20,19,36,29,47,48,45,46,39,38,37,41,40,43,44,42/E:(1,2,3)(12,13)(14,15)(45,46)/F:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,34,35,10,17,27,11,12,18,15,13,14,28,25,16,26,20,19,36,29,47,48,45,46,39,38,37,41,43,40,44,42/E:(1,2,3)(12,13)(14,15)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;;;s21;s22;s11;s20s25;s21s22;;s12s25s28;;;;;s28;s29;s30s31s32s34;s26s28;s13s20;s27s35;d19;d20;s23s24;s19;s14s33;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s37;s38;s39;s43;/rC:-3.3608,.1806,0;-2.6926,5.0591,0;-2.3813,.3825,0;3.3809,.3774,0;-2.1913,4.1938,0;-3.6744,-.7744,0;4.3638,.1669,0;-1.1937,5.9331,0;4.0003,-1.5296,0;-2.1989,5.9287,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.1861,4.1981,0;-.6822,5.0679,0;3.0174,-1.3191,0;-2.0261,-1.3159,0;4.6785,-.7877,0;-3.0087,-1.5275,0;-2.7039,6.7918,0;-1.1837,2.4661,0;3.0889,-4.0372,0;1.4055,-4.4572,0;3.3323,-5.0125,0;1.6489,-5.4325,0;;-.3065,.9518,0;2.1268,-3.7645,0;1.3133,.9518,0;1.0015,0,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;.814,5.9404,0;1.8142,1.8173,0;.8172,-1.7403,0;2.3151,2.6828,0;.5008,1.5426,0;-.6849,3.3328,0;.7118,-2.7347,0;-3.7039,6.786,0;-2.1837,2.4647,0;2.6135,-5.7151,0;-2.209,7.6608,0;.3178,5.0722,0;2.346,-2.0602,0;-1.3571,-2.0592,0;5.6563,-.9972,0;-3.3207,-2.4776,0;-3.6936,.5537,0;-3.1926,5.0569,0;-2.2253,.8575,0;3.2264,.853,0;-2.44,3.76,0;-4.1641,-.8754,0;4.6978,.5389,0;-.9469,6.368,0;4.1526,-2.0059,0;3.1402,-3.5398,0;3.5877,-4.0017,0;.9486,-4.6602,0;1.1267,-4.0422,0;3.7886,-4.8081,0;3.6136,-5.4258,0;1.5947,-5.9295,0;1.15,-5.4665,0;.0518,-.4973,0;-.7634,.7487,0;2.3455,-3.3148,0;1.7697,.7476,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.7001,3.6165,0;1.1992,2.751,0;1.0169,3.4342,0;.3799,6.1885,0;1.2481,5.6923,0;1.0621,6.3745,0;1.3815,2.0678,0;2.247,1.5668,0;.32,-1.6876,0;1.3144,-1.7929,0;.5,2.0426,0;-.1849,3.3335,0;.2549,-2.9377,0;-2.4615,8.0923,0;

Duplicates CHEMBL5196353_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196353_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196353_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196353_p0.sdf

Formula	C₃₆H₄₁Cl₂F₂N₃O₅
MW	704.64
InChIKey	FUJXTBWSALIBRY-JHWSCDOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.69
logP	7.9766
PSA	108.92
MR	186.412
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.21332
PM7_Total_Energy_ev	-8475.20448
PM7_Electronic_Energy_ev	-98212.71401
PM7_Dipole_Debye	3.75143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	587.2
PM7_COSMO_Volue_cubic_ang	819.65
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	2.9635804118656535
OPENEYE_Name	4-[[(2~{R},3~{S},4~{S},5~{S})-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)-4-[(tetrahydropyran-4-ylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	c1cc(c(c(c1)Cl)F)C2C(NC(C2(c3ccc(cc3F)Cl)CNC4CCOCC4)CC(C)(C)C)C(=O)Nc5ccc(cc5OC)C(=O)O
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNC1CCOCC1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C36H41Cl2F2N3O5/c1-35(2,3)18-29-36(19-41-22-12-14-48-15-13-22,24-10-9-21(37)17-26(24)39)30(23-6-5-7-25(38)31(23)40)32(43-29)33(44)42-27-11-8-20(34(45)46)16-28(27)47-4/h5-11,16-17,22,29-30,32,41,43H,12-15,18-19H2,1-4H3,(H,42,44)(H,45,46)/f/h42,45H
InChI_3D	1S/C36H41Cl2F2N3O5/c1-35(2,3)18-29-36(19-41-22-12-14-48-15-13-22,24-10-9-21(37)17-26(24)39)30(23-6-5-7-25(38)31(23)40)32(43-29)33(44)42-27-11-8-20(34(45)46)16-28(27)47-4/h5-11,16-17,22,29-30,32,41,43H,12-15,18-19H2,1-4H3,(H,42,44)(H,45,46)/t29-,30-,32+,36-/m0/s1
AuxInfo	1/1/N:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,34,35,10,17,27,11,12,18,15,13,14,28,25,16,26,20,19,36,29,47,48,45,46,39,38,37,41,40,43,44,42/E:(1,2,3)(12,13)(14,15)(45,46)/F:30,31,32,33,1,3,6,2,7,4,5,21,22,23,24,8,9,34,35,10,17,27,11,12,18,15,13,14,28,25,16,26,20,19,36,29,47,48,45,46,39,38,37,41,43,40,44,42/E:(1,2,3)(12,13)(14,15)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;s2d8;s3;s4;s5;s8d13;s9d12;d11;s7d9;d6s16;s10;;;;s21;s22;s11;s20s25;s21s22;;s12s25s28;;;;;s28;s29;s30s31s32s34;s26s28;s13s20;s27s35;d19;d20;s23s24;s19;s14s33;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s37;s38;s39;s43;/rC:-3.3608,.1806,0;-2.6926,5.0591,0;-2.3813,.3825,0;3.3809,.3774,0;-2.1913,4.1938,0;-3.6744,-.7744,0;4.3638,.1669,0;-1.1937,5.9331,0;4.0003,-1.5296,0;-2.1989,5.9287,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.1861,4.1981,0;-.6822,5.0679,0;3.0174,-1.3191,0;-2.0261,-1.3159,0;4.6785,-.7877,0;-3.0087,-1.5275,0;-2.7039,6.7918,0;-1.1837,2.4661,0;3.0889,-4.0372,0;1.4055,-4.4572,0;3.3323,-5.0125,0;1.6489,-5.4325,0;;-.3065,.9518,0;2.1268,-3.7645,0;1.3133,.9518,0;1.0015,0,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;.814,5.9404,0;1.8142,1.8173,0;.8172,-1.7403,0;2.3151,2.6828,0;.5008,1.5426,0;-.6849,3.3328,0;.7118,-2.7347,0;-3.7039,6.786,0;-2.1837,2.4647,0;2.6135,-5.7151,0;-2.209,7.6608,0;.3178,5.0722,0;2.346,-2.0602,0;-1.3571,-2.0592,0;5.6563,-.9972,0;-3.3207,-2.4776,0;-3.6936,.5537,0;-3.1926,5.0569,0;-2.2253,.8575,0;3.2264,.853,0;-2.44,3.76,0;-4.1641,-.8754,0;4.6978,.5389,0;-.9469,6.368,0;4.1526,-2.0059,0;3.1402,-3.5398,0;3.5877,-4.0017,0;.9486,-4.6602,0;1.1267,-4.0422,0;3.7886,-4.8081,0;3.6136,-5.4258,0;1.5947,-5.9295,0;1.15,-5.4665,0;.0518,-.4973,0;-.7634,.7487,0;2.3455,-3.3148,0;1.7697,.7476,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.7001,3.6165,0;1.1992,2.751,0;1.0169,3.4342,0;.3799,6.1885,0;1.2481,5.6923,0;1.0621,6.3745,0;1.3815,2.0678,0;2.247,1.5668,0;.32,-1.6876,0;1.3144,-1.7929,0;.5,2.0426,0;-.1849,3.3335,0;.2549,-2.9377,0;-2.4615,8.0923,0;
Duplicates	CHEMBL5196353_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196353_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196353_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196353_p0.sdf